tert-butyl 3-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl 3-(hydroxymethyl)morpholine-4-carboxylate;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(morpholin-3-ylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one

C76H99Cl3F6N6O11 — CID 158455531

IUPACtert-butyl 3-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl 3-(hydroxymethyl)morpholine-4-carboxylate;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(morpholin-3-ylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one
SMILESCC(C)(C)OC(=O)N1CCOCC1CO.CC(C)(C)OC(=O)N1CCOCC1Cn1cc(C(=O)CCC2CCC(F)(F)CC2)c2c(Cl)cccc21.O=C(CCC1CCC(F)(F)CC1)c1c[nH]c2cccc(Cl)c12.O=C(CCC1CCC(F)(F)CC1)c1cn(CC2COCCN2)c2cccc(Cl)c12
InChIInChI=1S/C27H35ClF2N2O4.C22H27ClF2N2O2.C17H18ClF2NO.C10H19NO4/c1-26(2,3)36-25(34)32-13-14-35-17-19(32)15-31-16-20(24-21(28)5-4-6-22(24)31)23(33)8-7-18-9-11-27(29,30)12-10-18;23-18-2-1-3-19-21(18)17(13-27(19)12-16-14-29-11-10-26-16)20(28)5-4-15-6-8-22(24,25)9-7-15;18-13-2-1-3-14-16(13)12(10-21-14)15(22)5-4-11-6-8-17(19,20)9-7-11;1-10(2,3)15-9(13)11-4-5-14-7-8(11)6-12/h4-6,16,18-19H,7-15,17H2,1-3H3;1-3,13,15-16,26H,4-12,14H2;1-3,10-11,21H,4-9H2;8,12H,4-7H2,1-3H3
InChIKeyHENGASJXEKKORW-UHFFFAOYSA-N
MW1493.01 g/mol
LogP18.01
Rot. Bonds17

About tert-butyl 3-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl 3-(hydroxymethyl)morpholine-4-carboxylate;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(morpholin-3-ylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one

tert-butyl 3-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl 3-(hydroxymethyl)morpholine-4-carboxylate;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(morpholin-3-ylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one (PubChem CID 158455531) has the molecular formula C76H99Cl3F6N6O11 and a molecular weight of 1493.01 g/mol. Its IUPAC name is tert-butyl 3-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl 3-(hydroxymethyl)morpholine-4-carboxylate;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(morpholin-3-ylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one.

Molecular Properties

Compound Nametert-butyl 3-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl 3-(hydroxymethyl)morpholine-4-carboxylate;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(morpholin-3-ylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one
PubChem CID158455531
Molecular FormulaC76H99Cl3F6N6O11
Molecular Weight1493.01 g/mol
Exact Mass1490.63
IUPAC Nametert-butyl 3-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl 3-(hydroxymethyl)morpholine-4-carboxylate;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(morpholin-3-ylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one
SMILESCC(C)(C)OC(=O)N1CCOCC1CO.CC(C)(C)OC(=O)N1CCOCC1Cn1cc(C(=O)CCC2CCC(F)(F)CC2)c2c(Cl)cccc21.O=C(CCC1CCC(F)(F)CC1)c1c[nH]c2cccc(Cl)c12.O=C(CCC1CCC(F)(F)CC1)c1cn(CC2COCCN2)c2cccc(Cl)c12
InChIInChI=1S/C27H35ClF2N2O4.C22H27ClF2N2O2.C17H18ClF2NO.C10H19NO4/c1-26(2,3)36-25(34)32-13-14-35-17-19(32)15-31-16-20(24-21(28)5-4-6-22(24)31)23(33)8-7-18-9-11-27(29,30)12-10-18;23-18-2-1-3-19-21(18)17(13-27(19)12-16-14-29-11-10-26-16)20(28)5-4-15-6-8-22(24,25)9-7-15;18-13-2-1-3-14-16(13)12(10-21-14)15(22)5-4-11-6-8-17(19,20)9-7-11;1-10(2,3)15-9(13)11-4-5-14-7-8(11)6-12/h4-6,16,18-19H,7-15,17H2,1-3H3;1-3,13,15-16,26H,4-12,14H2;1-3,10-11,21H,4-9H2;8,12H,4-7H2,1-3H3
InChIKeyHENGASJXEKKORW-UHFFFAOYSA-N
XLogP18.01
TPSA195.89 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001493.01
LogP ≤ 518.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze tert-butyl 3-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl 3-(hydroxymethyl)morpholine-4-carboxylate;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(morpholin-3-ylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl 3-(hydroxymethyl)morpholine-4-carboxylate;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(morpholin-3-ylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one?
The IUPAC name of tert-butyl 3-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl 3-(hydroxymethyl)morpholine-4-carboxylate;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(morpholin-3-ylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one (CID 158455531) is tert-butyl 3-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl 3-(hydroxymethyl)morpholine-4-carboxylate;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(morpholin-3-ylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one.
What is the SMILES notation for tert-butyl 3-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl 3-(hydroxymethyl)morpholine-4-carboxylate;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(morpholin-3-ylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one?
The canonical SMILES for tert-butyl 3-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl 3-(hydroxymethyl)morpholine-4-carboxylate;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(morpholin-3-ylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one is CC(C)(C)OC(=O)N1CCOCC1CO.CC(C)(C)OC(=O)N1CCOCC1Cn1cc(C(=O)CCC2CCC(F)(F)CC2)c2c(Cl)cccc21.O=C(CCC1CCC(F)(F)CC1)c1c[nH]c2cccc(Cl)c12.O=C(CCC1CCC(F)(F)CC1)c1cn(CC2COCCN2)c2cccc(Cl)c12.
What is the InChIKey of tert-butyl 3-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl 3-(hydroxymethyl)morpholine-4-carboxylate;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(morpholin-3-ylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one?
The InChIKey is HENGASJXEKKORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClF2N2O4.C22H27ClF2N2O2.C17H18ClF2NO.C10H19NO4/c1-26(2,3)36-25(34)32-13-14-35-17-19(32)15-31-16-20(24-21(28)5-4-6-22(24)31)23(33)8-7-18-9-11-27(29,30)12-10-18;23-18-2-1-3-19-21(18)17(13-27(19)12-16-14-29-11-10-26-16)20(28)5-4-15-6-8-22(24,25)9-7-15;18-13-2-1-3-14-16(13)12(10-21-14)15(22)5-4-11-6-8-17(19,20)9-7-11;1-10(2,3)15-9(13)11-4-5-14-7-8(11)6-12/h4-6,16,18-19H,7-15,17H2,1-3H3;1-3,13,15-16,26H,4-12,14H2;1-3,10-11,21H,4-9H2;8,12H,4-7H2,1-3H3.
What are the key properties of tert-butyl 3-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl 3-(hydroxymethyl)morpholine-4-carboxylate;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(morpholin-3-ylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one?
tert-butyl 3-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl 3-(hydroxymethyl)morpholine-4-carboxylate;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(morpholin-3-ylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one has a molecular weight of 1493.01 g/mol, XLogP of 18.01, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl 3-(hydroxymethyl)morpholine-4-carboxylate;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(morpholin-3-ylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one is sourced from PubChem (CID 158455531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).