(E)-1-(4-chloro-2-fluorophenyl)-5-methylhex-1-en-3-one;1-(5-chloro-1H-indol-2-yl)-3-methylbutan-1-one;1-(6-chloro-1H-indol-2-yl)-3-methylbutan-1-one;1-(4-cyclopropyl-1H-indol-2-yl)-3-methylbutan-1-one;1-[4-(cyclopropylmethyl)-1H-indol-2-yl]-3-methylbutan-1-one;1-[4-(difluoromethoxy)-1H-indol-2-yl]-3-methylbutan-1-one;1-(4-ethoxy-1H-indol-2-yl)-3-methylbutan-1-one;1-(4-ethyl-1H-indol-2-yl)-3-methylbutan-1-one;1-(1H-imidazo[4,5-b]pyridin-2-yl)-3-methylbutan-1-one;1-(3H-imidazo[4,5-c]pyridin-2-yl)-3-methylbutan-1-one;1-(1H-indol-2-yl)-3-methylbutan-1-one;1-(4-methoxy-1H-indol-2-yl)-3-methylbutan-1-one;3-methyl-1-[4-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]butan-1-one;3-methyl-1-(4-propoxy-1H-indol-2-yl)butan-1-one

C200H240Cl3F3N18O20 — CID 165033249

IUPAC(E)-1-(4-chloro-2-fluorophenyl)-5-methylhex-1-en-3-one;1-(5-chloro-1H-indol-2-yl)-3-methylbutan-1-one;1-(6-chloro-1H-indol-2-yl)-3-methylbutan-1-one;1-(4-cyclopropyl-1H-indol-2-yl)-3-methylbutan-1-one;1-[4-(cyclopropylmethyl)-1H-indol-2-yl]-3-methylbutan-1-one;1-[4-(difluoromethoxy)-1H-indol-2-yl]-3-methylbutan-1-one;1-(4-ethoxy-1H-indol-2-yl)-3-methylbutan-1-one;1-(4-ethyl-1H-indol-2-yl)-3-methylbutan-1-one;1-(1H-imidazo[4,5-b]pyridin-2-yl)-3-methylbutan-1-one;1-(3H-imidazo[4,5-c]pyridin-2-yl)-3-methylbutan-1-one;1-(1H-indol-2-yl)-3-methylbutan-1-one;1-(4-methoxy-1H-indol-2-yl)-3-methylbutan-1-one;3-methyl-1-[4-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]butan-1-one;3-methyl-1-(4-propoxy-1H-indol-2-yl)butan-1-one
SMILESCC(C)CC(=O)/C=C/c1ccc(Cl)cc1F.CC(C)CC(=O)c1cc2c(C3CC3)cccc2[nH]1.CC(C)CC(=O)c1cc2c(CC3CC3)cccc2[nH]1.CC(C)CC(=O)c1cc2c(OC(F)F)cccc2[nH]1.CC(C)CC(=O)c1cc2c(OCCN3CCOCC3)cccc2[nH]1.CC(C)CC(=O)c1cc2cc(Cl)ccc2[nH]1.CC(C)CC(=O)c1cc2ccc(Cl)cc2[nH]1.CC(C)CC(=O)c1cc2ccccc2[nH]1.CC(C)CC(=O)c1nc2ccncc2[nH]1.CC(C)CC(=O)c1nc2ncccc2[nH]1.CCCOc1cccc2[nH]c(C(=O)CC(C)C)cc12.CCOc1cccc2[nH]c(C(=O)CC(C)C)cc12.CCc1cccc2[nH]c(C(=O)CC(C)C)cc12.COc1cccc2[nH]c(C(=O)CC(C)C)cc12
InChIInChI=1S/C19H26N2O3.C17H21NO.C16H21NO2.C16H19NO.C15H19NO2.C15H19NO.C14H15F2NO2.C14H17NO2.C13H14ClFO.2C13H14ClNO.C13H15NO.2C11H13N3O/c1-14(2)12-18(22)17-13-15-16(20-17)4-3-5-19(15)24-11-8-21-6-9-23-10-7-21;1-11(2)8-17(19)16-10-14-13(9-12-6-7-12)4-3-5-15(14)18-16;1-4-8-19-16-7-5-6-13-12(16)10-14(17-13)15(18)9-11(2)3;1-10(2)8-16(18)15-9-13-12(11-6-7-11)4-3-5-14(13)17-15;1-4-18-15-7-5-6-12-11(15)9-13(16-12)14(17)8-10(2)3;1-4-11-6-5-7-13-12(11)9-14(16-13)15(17)8-10(2)3;1-8(2)6-12(18)11-7-9-10(17-11)4-3-5-13(9)19-14(15)16;1-9(2)7-13(16)12-8-10-11(15-12)5-4-6-14(10)17-3;1-9(2)7-12(16)6-4-10-3-5-11(14)8-13(10)15;1-8(2)5-13(16)12-7-9-6-10(14)3-4-11(9)15-12;1-8(2)5-13(16)12-6-9-3-4-10(14)7-11(9)15-12;1-9(2)7-13(15)12-8-10-5-3-4-6-11(10)14-12;1-7(2)5-10(15)11-13-8-3-4-12-6-9(8)14-11;1-7(2)6-9(15)11-13-8-4-3-5-12-10(8)14-11/h3-5,13-14,20H,6-12H2,1-2H3;3-5,10-12,18H,6-9H2,1-2H3;5-7,10-11,17H,4,8-9H2,1-3H3;3-5,9-11,17H,6-8H2,1-2H3;5-7,9-10,16H,4,8H2,1-3H3;5-7,9-10,16H,4,8H2,1-3H3;3-5,7-8,14,17H,6H2,1-2H3;4-6,8-9,15H,7H2,1-3H3;3-6,8-9H,7H2,1-2H3;2*3-4,6-8,15H,5H2,1-2H3;3-6,8-9,14H,7H2,1-2H3;3-4,6-7H,5H2,1-2H3,(H,13,14);3-5,7H,6H2,1-2H3,(H,12,13,14)/b;;;;;;;;6-4+;;;;;
InChIKeyMZLSPDWZCPGJEC-UHTZFSEYSA-N
MW3379.58 g/mol
LogP51.05
Rot. Bonds59

About (E)-1-(4-chloro-2-fluorophenyl)-5-methylhex-1-en-3-one;1-(5-chloro-1H-indol-2-yl)-3-methylbutan-1-one;1-(6-chloro-1H-indol-2-yl)-3-methylbutan-1-one;1-(4-cyclopropyl-1H-indol-2-yl)-3-methylbutan-1-one;1-[4-(cyclopropylmethyl)-1H-indol-2-yl]-3-methylbutan-1-one;1-[4-(difluoromethoxy)-1H-indol-2-yl]-3-methylbutan-1-one;1-(4-ethoxy-1H-indol-2-yl)-3-methylbutan-1-one;1-(4-ethyl-1H-indol-2-yl)-3-methylbutan-1-one;1-(1H-imidazo[4,5-b]pyridin-2-yl)-3-methylbutan-1-one;1-(3H-imidazo[4,5-c]pyridin-2-yl)-3-methylbutan-1-one;1-(1H-indol-2-yl)-3-methylbutan-1-one;1-(4-methoxy-1H-indol-2-yl)-3-methylbutan-1-one;3-methyl-1-[4-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]butan-1-one;3-methyl-1-(4-propoxy-1H-indol-2-yl)butan-1-one

(E)-1-(4-chloro-2-fluorophenyl)-5-methylhex-1-en-3-one;1-(5-chloro-1H-indol-2-yl)-3-methylbutan-1-one;1-(6-chloro-1H-indol-2-yl)-3-methylbutan-1-one;1-(4-cyclopropyl-1H-indol-2-yl)-3-methylbutan-1-one;1-[4-(cyclopropylmethyl)-1H-indol-2-yl]-3-methylbutan-1-one;1-[4-(difluoromethoxy)-1H-indol-2-yl]-3-methylbutan-1-one;1-(4-ethoxy-1H-indol-2-yl)-3-methylbutan-1-one;1-(4-ethyl-1H-indol-2-yl)-3-methylbutan-1-one;1-(1H-imidazo[4,5-b]pyridin-2-yl)-3-methylbutan-1-one;1-(3H-imidazo[4,5-c]pyridin-2-yl)-3-methylbutan-1-one;1-(1H-indol-2-yl)-3-methylbutan-1-one;1-(4-methoxy-1H-indol-2-yl)-3-methylbutan-1-one;3-methyl-1-[4-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]butan-1-one;3-methyl-1-(4-propoxy-1H-indol-2-yl)butan-1-one (PubChem CID 165033249) has the molecular formula C200H240Cl3F3N18O20 and a molecular weight of 3379.58 g/mol. Its IUPAC name is (E)-1-(4-chloro-2-fluorophenyl)-5-methylhex-1-en-3-one;1-(5-chloro-1H-indol-2-yl)-3-methylbutan-1-one;1-(6-chloro-1H-indol-2-yl)-3-methylbutan-1-one;1-(4-cyclopropyl-1H-indol-2-yl)-3-methylbutan-1-one;1-[4-(cyclopropylmethyl)-1H-indol-2-yl]-3-methylbutan-1-one;1-[4-(difluoromethoxy)-1H-indol-2-yl]-3-methylbutan-1-one;1-(4-ethoxy-1H-indol-2-yl)-3-methylbutan-1-one;1-(4-ethyl-1H-indol-2-yl)-3-methylbutan-1-one;1-(1H-imidazo[4,5-b]pyridin-2-yl)-3-methylbutan-1-one;1-(3H-imidazo[4,5-c]pyridin-2-yl)-3-methylbutan-1-one;1-(1H-indol-2-yl)-3-methylbutan-1-one;1-(4-methoxy-1H-indol-2-yl)-3-methylbutan-1-one;3-methyl-1-[4-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]butan-1-one;3-methyl-1-(4-propoxy-1H-indol-2-yl)butan-1-one.

Molecular Properties

Compound Name(E)-1-(4-chloro-2-fluorophenyl)-5-methylhex-1-en-3-one;1-(5-chloro-1H-indol-2-yl)-3-methylbutan-1-one;1-(6-chloro-1H-indol-2-yl)-3-methylbutan-1-one;1-(4-cyclopropyl-1H-indol-2-yl)-3-methylbutan-1-one;1-[4-(cyclopropylmethyl)-1H-indol-2-yl]-3-methylbutan-1-one;1-[4-(difluoromethoxy)-1H-indol-2-yl]-3-methylbutan-1-one;1-(4-ethoxy-1H-indol-2-yl)-3-methylbutan-1-one;1-(4-ethyl-1H-indol-2-yl)-3-methylbutan-1-one;1-(1H-imidazo[4,5-b]pyridin-2-yl)-3-methylbutan-1-one;1-(3H-imidazo[4,5-c]pyridin-2-yl)-3-methylbutan-1-one;1-(1H-indol-2-yl)-3-methylbutan-1-one;1-(4-methoxy-1H-indol-2-yl)-3-methylbutan-1-one;3-methyl-1-[4-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]butan-1-one;3-methyl-1-(4-propoxy-1H-indol-2-yl)butan-1-one
PubChem CID165033249
Molecular FormulaC200H240Cl3F3N18O20
Molecular Weight3379.58 g/mol
Exact Mass3375.73
IUPAC Name(E)-1-(4-chloro-2-fluorophenyl)-5-methylhex-1-en-3-one;1-(5-chloro-1H-indol-2-yl)-3-methylbutan-1-one;1-(6-chloro-1H-indol-2-yl)-3-methylbutan-1-one;1-(4-cyclopropyl-1H-indol-2-yl)-3-methylbutan-1-one;1-[4-(cyclopropylmethyl)-1H-indol-2-yl]-3-methylbutan-1-one;1-[4-(difluoromethoxy)-1H-indol-2-yl]-3-methylbutan-1-one;1-(4-ethoxy-1H-indol-2-yl)-3-methylbutan-1-one;1-(4-ethyl-1H-indol-2-yl)-3-methylbutan-1-one;1-(1H-imidazo[4,5-b]pyridin-2-yl)-3-methylbutan-1-one;1-(3H-imidazo[4,5-c]pyridin-2-yl)-3-methylbutan-1-one;1-(1H-indol-2-yl)-3-methylbutan-1-one;1-(4-methoxy-1H-indol-2-yl)-3-methylbutan-1-one;3-methyl-1-[4-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]butan-1-one;3-methyl-1-(4-propoxy-1H-indol-2-yl)butan-1-one
SMILESCC(C)CC(=O)/C=C/c1ccc(Cl)cc1F.CC(C)CC(=O)c1cc2c(C3CC3)cccc2[nH]1.CC(C)CC(=O)c1cc2c(CC3CC3)cccc2[nH]1.CC(C)CC(=O)c1cc2c(OC(F)F)cccc2[nH]1.CC(C)CC(=O)c1cc2c(OCCN3CCOCC3)cccc2[nH]1.CC(C)CC(=O)c1cc2cc(Cl)ccc2[nH]1.CC(C)CC(=O)c1cc2ccc(Cl)cc2[nH]1.CC(C)CC(=O)c1cc2ccccc2[nH]1.CC(C)CC(=O)c1nc2ccncc2[nH]1.CC(C)CC(=O)c1nc2ncccc2[nH]1.CCCOc1cccc2[nH]c(C(=O)CC(C)C)cc12.CCOc1cccc2[nH]c(C(=O)CC(C)C)cc12.CCc1cccc2[nH]c(C(=O)CC(C)C)cc12.COc1cccc2[nH]c(C(=O)CC(C)C)cc12
InChIInChI=1S/C19H26N2O3.C17H21NO.C16H21NO2.C16H19NO.C15H19NO2.C15H19NO.C14H15F2NO2.C14H17NO2.C13H14ClFO.2C13H14ClNO.C13H15NO.2C11H13N3O/c1-14(2)12-18(22)17-13-15-16(20-17)4-3-5-19(15)24-11-8-21-6-9-23-10-7-21;1-11(2)8-17(19)16-10-14-13(9-12-6-7-12)4-3-5-15(14)18-16;1-4-8-19-16-7-5-6-13-12(16)10-14(17-13)15(18)9-11(2)3;1-10(2)8-16(18)15-9-13-12(11-6-7-11)4-3-5-14(13)17-15;1-4-18-15-7-5-6-12-11(15)9-13(16-12)14(17)8-10(2)3;1-4-11-6-5-7-13-12(11)9-14(16-13)15(17)8-10(2)3;1-8(2)6-12(18)11-7-9-10(17-11)4-3-5-13(9)19-14(15)16;1-9(2)7-13(16)12-8-10-11(15-12)5-4-6-14(10)17-3;1-9(2)7-12(16)6-4-10-3-5-11(14)8-13(10)15;1-8(2)5-13(16)12-7-9-6-10(14)3-4-11(9)15-12;1-8(2)5-13(16)12-6-9-3-4-10(14)7-11(9)15-12;1-9(2)7-13(15)12-8-10-5-3-4-6-11(10)14-12;1-7(2)5-10(15)11-13-8-3-4-12-6-9(8)14-11;1-7(2)6-9(15)11-13-8-4-3-5-12-10(8)14-11/h3-5,13-14,20H,6-12H2,1-2H3;3-5,10-12,18H,6-9H2,1-2H3;5-7,10-11,17H,4,8-9H2,1-3H3;3-5,9-11,17H,6-8H2,1-2H3;5-7,9-10,16H,4,8H2,1-3H3;5-7,9-10,16H,4,8H2,1-3H3;3-5,7-8,14,17H,6H2,1-2H3;4-6,8-9,15H,7H2,1-3H3;3-6,8-9H,7H2,1-2H3;2*3-4,6-8,15H,5H2,1-2H3;3-6,8-9,14H,7H2,1-2H3;3-4,6-7H,5H2,1-2H3,(H,13,14);3-5,7H,6H2,1-2H3,(H,12,13,14)/b;;;;;;;;6-4+;;;;;
InChIKeyMZLSPDWZCPGJEC-UHTZFSEYSA-N
XLogP51.05
TPSA554.43 Ų
H-Bond Donors13
H-Bond Acceptors25
Rotatable Bonds59
Heavy Atoms244
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003379.58
LogP ≤ 551.05
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-(4-chloro-2-fluorophenyl)-5-methylhex-1-en-3-one;1-(5-chloro-1H-indol-2-yl)-3-methylbutan-1-one;1-(6-chloro-1H-indol-2-yl)-3-methylbutan-1-one;1-(4-cyclopropyl-1H-indol-2-yl)-3-methylbutan-1-one;1-[4-(cyclopropylmethyl)-1H-indol-2-yl]-3-methylbutan-1-one;1-[4-(difluoromethoxy)-1H-indol-2-yl]-3-methylbutan-1-one;1-(4-ethoxy-1H-indol-2-yl)-3-methylbutan-1-one;1-(4-ethyl-1H-indol-2-yl)-3-methylbutan-1-one;1-(1H-imidazo[4,5-b]pyridin-2-yl)-3-methylbutan-1-one;1-(3H-imidazo[4,5-c]pyridin-2-yl)-3-methylbutan-1-one;1-(1H-indol-2-yl)-3-methylbutan-1-one;1-(4-methoxy-1H-indol-2-yl)-3-methylbutan-1-one;3-methyl-1-[4-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]butan-1-one;3-methyl-1-(4-propoxy-1H-indol-2-yl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chloro-2-fluorophenyl)-5-methylhex-1-en-3-one;1-(5-chloro-1H-indol-2-yl)-3-methylbutan-1-one;1-(6-chloro-1H-indol-2-yl)-3-methylbutan-1-one;1-(4-cyclopropyl-1H-indol-2-yl)-3-methylbutan-1-one;1-[4-(cyclopropylmethyl)-1H-indol-2-yl]-3-methylbutan-1-one;1-[4-(difluoromethoxy)-1H-indol-2-yl]-3-methylbutan-1-one;1-(4-ethoxy-1H-indol-2-yl)-3-methylbutan-1-one;1-(4-ethyl-1H-indol-2-yl)-3-methylbutan-1-one;1-(1H-imidazo[4,5-b]pyridin-2-yl)-3-methylbutan-1-one;1-(3H-imidazo[4,5-c]pyridin-2-yl)-3-methylbutan-1-one;1-(1H-indol-2-yl)-3-methylbutan-1-one;1-(4-methoxy-1H-indol-2-yl)-3-methylbutan-1-one;3-methyl-1-[4-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]butan-1-one;3-methyl-1-(4-propoxy-1H-indol-2-yl)butan-1-one?
The IUPAC name of (E)-1-(4-chloro-2-fluorophenyl)-5-methylhex-1-en-3-one;1-(5-chloro-1H-indol-2-yl)-3-methylbutan-1-one;1-(6-chloro-1H-indol-2-yl)-3-methylbutan-1-one;1-(4-cyclopropyl-1H-indol-2-yl)-3-methylbutan-1-one;1-[4-(cyclopropylmethyl)-1H-indol-2-yl]-3-methylbutan-1-one;1-[4-(difluoromethoxy)-1H-indol-2-yl]-3-methylbutan-1-one;1-(4-ethoxy-1H-indol-2-yl)-3-methylbutan-1-one;1-(4-ethyl-1H-indol-2-yl)-3-methylbutan-1-one;1-(1H-imidazo[4,5-b]pyridin-2-yl)-3-methylbutan-1-one;1-(3H-imidazo[4,5-c]pyridin-2-yl)-3-methylbutan-1-one;1-(1H-indol-2-yl)-3-methylbutan-1-one;1-(4-methoxy-1H-indol-2-yl)-3-methylbutan-1-one;3-methyl-1-[4-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]butan-1-one;3-methyl-1-(4-propoxy-1H-indol-2-yl)butan-1-one (CID 165033249) is (E)-1-(4-chloro-2-fluorophenyl)-5-methylhex-1-en-3-one;1-(5-chloro-1H-indol-2-yl)-3-methylbutan-1-one;1-(6-chloro-1H-indol-2-yl)-3-methylbutan-1-one;1-(4-cyclopropyl-1H-indol-2-yl)-3-methylbutan-1-one;1-[4-(cyclopropylmethyl)-1H-indol-2-yl]-3-methylbutan-1-one;1-[4-(difluoromethoxy)-1H-indol-2-yl]-3-methylbutan-1-one;1-(4-ethoxy-1H-indol-2-yl)-3-methylbutan-1-one;1-(4-ethyl-1H-indol-2-yl)-3-methylbutan-1-one;1-(1H-imidazo[4,5-b]pyridin-2-yl)-3-methylbutan-1-one;1-(3H-imidazo[4,5-c]pyridin-2-yl)-3-methylbutan-1-one;1-(1H-indol-2-yl)-3-methylbutan-1-one;1-(4-methoxy-1H-indol-2-yl)-3-methylbutan-1-one;3-methyl-1-[4-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]butan-1-one;3-methyl-1-(4-propoxy-1H-indol-2-yl)butan-1-one.
What is the SMILES notation for (E)-1-(4-chloro-2-fluorophenyl)-5-methylhex-1-en-3-one;1-(5-chloro-1H-indol-2-yl)-3-methylbutan-1-one;1-(6-chloro-1H-indol-2-yl)-3-methylbutan-1-one;1-(4-cyclopropyl-1H-indol-2-yl)-3-methylbutan-1-one;1-[4-(cyclopropylmethyl)-1H-indol-2-yl]-3-methylbutan-1-one;1-[4-(difluoromethoxy)-1H-indol-2-yl]-3-methylbutan-1-one;1-(4-ethoxy-1H-indol-2-yl)-3-methylbutan-1-one;1-(4-ethyl-1H-indol-2-yl)-3-methylbutan-1-one;1-(1H-imidazo[4,5-b]pyridin-2-yl)-3-methylbutan-1-one;1-(3H-imidazo[4,5-c]pyridin-2-yl)-3-methylbutan-1-one;1-(1H-indol-2-yl)-3-methylbutan-1-one;1-(4-methoxy-1H-indol-2-yl)-3-methylbutan-1-one;3-methyl-1-[4-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]butan-1-one;3-methyl-1-(4-propoxy-1H-indol-2-yl)butan-1-one?
The canonical SMILES for (E)-1-(4-chloro-2-fluorophenyl)-5-methylhex-1-en-3-one;1-(5-chloro-1H-indol-2-yl)-3-methylbutan-1-one;1-(6-chloro-1H-indol-2-yl)-3-methylbutan-1-one;1-(4-cyclopropyl-1H-indol-2-yl)-3-methylbutan-1-one;1-[4-(cyclopropylmethyl)-1H-indol-2-yl]-3-methylbutan-1-one;1-[4-(difluoromethoxy)-1H-indol-2-yl]-3-methylbutan-1-one;1-(4-ethoxy-1H-indol-2-yl)-3-methylbutan-1-one;1-(4-ethyl-1H-indol-2-yl)-3-methylbutan-1-one;1-(1H-imidazo[4,5-b]pyridin-2-yl)-3-methylbutan-1-one;1-(3H-imidazo[4,5-c]pyridin-2-yl)-3-methylbutan-1-one;1-(1H-indol-2-yl)-3-methylbutan-1-one;1-(4-methoxy-1H-indol-2-yl)-3-methylbutan-1-one;3-methyl-1-[4-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]butan-1-one;3-methyl-1-(4-propoxy-1H-indol-2-yl)butan-1-one is CC(C)CC(=O)/C=C/c1ccc(Cl)cc1F.CC(C)CC(=O)c1cc2c(C3CC3)cccc2[nH]1.CC(C)CC(=O)c1cc2c(CC3CC3)cccc2[nH]1.CC(C)CC(=O)c1cc2c(OC(F)F)cccc2[nH]1.CC(C)CC(=O)c1cc2c(OCCN3CCOCC3)cccc2[nH]1.CC(C)CC(=O)c1cc2cc(Cl)ccc2[nH]1.CC(C)CC(=O)c1cc2ccc(Cl)cc2[nH]1.CC(C)CC(=O)c1cc2ccccc2[nH]1.CC(C)CC(=O)c1nc2ccncc2[nH]1.CC(C)CC(=O)c1nc2ncccc2[nH]1.CCCOc1cccc2[nH]c(C(=O)CC(C)C)cc12.CCOc1cccc2[nH]c(C(=O)CC(C)C)cc12.CCc1cccc2[nH]c(C(=O)CC(C)C)cc12.COc1cccc2[nH]c(C(=O)CC(C)C)cc12.
What is the InChIKey of (E)-1-(4-chloro-2-fluorophenyl)-5-methylhex-1-en-3-one;1-(5-chloro-1H-indol-2-yl)-3-methylbutan-1-one;1-(6-chloro-1H-indol-2-yl)-3-methylbutan-1-one;1-(4-cyclopropyl-1H-indol-2-yl)-3-methylbutan-1-one;1-[4-(cyclopropylmethyl)-1H-indol-2-yl]-3-methylbutan-1-one;1-[4-(difluoromethoxy)-1H-indol-2-yl]-3-methylbutan-1-one;1-(4-ethoxy-1H-indol-2-yl)-3-methylbutan-1-one;1-(4-ethyl-1H-indol-2-yl)-3-methylbutan-1-one;1-(1H-imidazo[4,5-b]pyridin-2-yl)-3-methylbutan-1-one;1-(3H-imidazo[4,5-c]pyridin-2-yl)-3-methylbutan-1-one;1-(1H-indol-2-yl)-3-methylbutan-1-one;1-(4-methoxy-1H-indol-2-yl)-3-methylbutan-1-one;3-methyl-1-[4-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]butan-1-one;3-methyl-1-(4-propoxy-1H-indol-2-yl)butan-1-one?
The InChIKey is MZLSPDWZCPGJEC-UHTZFSEYSA-N. The full InChI is InChI=1S/C19H26N2O3.C17H21NO.C16H21NO2.C16H19NO.C15H19NO2.C15H19NO.C14H15F2NO2.C14H17NO2.C13H14ClFO.2C13H14ClNO.C13H15NO.2C11H13N3O/c1-14(2)12-18(22)17-13-15-16(20-17)4-3-5-19(15)24-11-8-21-6-9-23-10-7-21;1-11(2)8-17(19)16-10-14-13(9-12-6-7-12)4-3-5-15(14)18-16;1-4-8-19-16-7-5-6-13-12(16)10-14(17-13)15(18)9-11(2)3;1-10(2)8-16(18)15-9-13-12(11-6-7-11)4-3-5-14(13)17-15;1-4-18-15-7-5-6-12-11(15)9-13(16-12)14(17)8-10(2)3;1-4-11-6-5-7-13-12(11)9-14(16-13)15(17)8-10(2)3;1-8(2)6-12(18)11-7-9-10(17-11)4-3-5-13(9)19-14(15)16;1-9(2)7-13(16)12-8-10-11(15-12)5-4-6-14(10)17-3;1-9(2)7-12(16)6-4-10-3-5-11(14)8-13(10)15;1-8(2)5-13(16)12-7-9-6-10(14)3-4-11(9)15-12;1-8(2)5-13(16)12-6-9-3-4-10(14)7-11(9)15-12;1-9(2)7-13(15)12-8-10-5-3-4-6-11(10)14-12;1-7(2)5-10(15)11-13-8-3-4-12-6-9(8)14-11;1-7(2)6-9(15)11-13-8-4-3-5-12-10(8)14-11/h3-5,13-14,20H,6-12H2,1-2H3;3-5,10-12,18H,6-9H2,1-2H3;5-7,10-11,17H,4,8-9H2,1-3H3;3-5,9-11,17H,6-8H2,1-2H3;5-7,9-10,16H,4,8H2,1-3H3;5-7,9-10,16H,4,8H2,1-3H3;3-5,7-8,14,17H,6H2,1-2H3;4-6,8-9,15H,7H2,1-3H3;3-6,8-9H,7H2,1-2H3;2*3-4,6-8,15H,5H2,1-2H3;3-6,8-9,14H,7H2,1-2H3;3-4,6-7H,5H2,1-2H3,(H,13,14);3-5,7H,6H2,1-2H3,(H,12,13,14)/b;;;;;;;;6-4+;;;;;.
What are the key properties of (E)-1-(4-chloro-2-fluorophenyl)-5-methylhex-1-en-3-one;1-(5-chloro-1H-indol-2-yl)-3-methylbutan-1-one;1-(6-chloro-1H-indol-2-yl)-3-methylbutan-1-one;1-(4-cyclopropyl-1H-indol-2-yl)-3-methylbutan-1-one;1-[4-(cyclopropylmethyl)-1H-indol-2-yl]-3-methylbutan-1-one;1-[4-(difluoromethoxy)-1H-indol-2-yl]-3-methylbutan-1-one;1-(4-ethoxy-1H-indol-2-yl)-3-methylbutan-1-one;1-(4-ethyl-1H-indol-2-yl)-3-methylbutan-1-one;1-(1H-imidazo[4,5-b]pyridin-2-yl)-3-methylbutan-1-one;1-(3H-imidazo[4,5-c]pyridin-2-yl)-3-methylbutan-1-one;1-(1H-indol-2-yl)-3-methylbutan-1-one;1-(4-methoxy-1H-indol-2-yl)-3-methylbutan-1-one;3-methyl-1-[4-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]butan-1-one;3-methyl-1-(4-propoxy-1H-indol-2-yl)butan-1-one?
(E)-1-(4-chloro-2-fluorophenyl)-5-methylhex-1-en-3-one;1-(5-chloro-1H-indol-2-yl)-3-methylbutan-1-one;1-(6-chloro-1H-indol-2-yl)-3-methylbutan-1-one;1-(4-cyclopropyl-1H-indol-2-yl)-3-methylbutan-1-one;1-[4-(cyclopropylmethyl)-1H-indol-2-yl]-3-methylbutan-1-one;1-[4-(difluoromethoxy)-1H-indol-2-yl]-3-methylbutan-1-one;1-(4-ethoxy-1H-indol-2-yl)-3-methylbutan-1-one;1-(4-ethyl-1H-indol-2-yl)-3-methylbutan-1-one;1-(1H-imidazo[4,5-b]pyridin-2-yl)-3-methylbutan-1-one;1-(3H-imidazo[4,5-c]pyridin-2-yl)-3-methylbutan-1-one;1-(1H-indol-2-yl)-3-methylbutan-1-one;1-(4-methoxy-1H-indol-2-yl)-3-methylbutan-1-one;3-methyl-1-[4-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]butan-1-one;3-methyl-1-(4-propoxy-1H-indol-2-yl)butan-1-one has a molecular weight of 3379.58 g/mol, XLogP of 51.05, 59 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chloro-2-fluorophenyl)-5-methylhex-1-en-3-one;1-(5-chloro-1H-indol-2-yl)-3-methylbutan-1-one;1-(6-chloro-1H-indol-2-yl)-3-methylbutan-1-one;1-(4-cyclopropyl-1H-indol-2-yl)-3-methylbutan-1-one;1-[4-(cyclopropylmethyl)-1H-indol-2-yl]-3-methylbutan-1-one;1-[4-(difluoromethoxy)-1H-indol-2-yl]-3-methylbutan-1-one;1-(4-ethoxy-1H-indol-2-yl)-3-methylbutan-1-one;1-(4-ethyl-1H-indol-2-yl)-3-methylbutan-1-one;1-(1H-imidazo[4,5-b]pyridin-2-yl)-3-methylbutan-1-one;1-(3H-imidazo[4,5-c]pyridin-2-yl)-3-methylbutan-1-one;1-(1H-indol-2-yl)-3-methylbutan-1-one;1-(4-methoxy-1H-indol-2-yl)-3-methylbutan-1-one;3-methyl-1-[4-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]butan-1-one;3-methyl-1-(4-propoxy-1H-indol-2-yl)butan-1-one is sourced from PubChem (CID 165033249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).