tert-butyl 3-acetylindole-1-carboxylate;tert-butyl 3-[1-(2-chloro-1,3-thiazol-5-yl)-1-hydroxyethyl]indole-1-carboxylate;2-chloro-5-[2-(1H-indol-3-yl)propan-2-yl]-1,3-thiazole;2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[1-(3H-inden-1-yl)ethyl]-1,3-thiazole;1-(1H-indol-3-yl)ethanone

C80H80Cl2N8O7S3 — CID 159735807

IUPACtert-butyl 3-acetylindole-1-carboxylate;tert-butyl 3-[1-(2-chloro-1,3-thiazol-5-yl)-1-hydroxyethyl]indole-1-carboxylate;2-chloro-5-[2-(1H-indol-3-yl)propan-2-yl]-1,3-thiazole;2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[1-(3H-inden-1-yl)ethyl]-1,3-thiazole;1-(1H-indol-3-yl)ethanone
SMILESCC(=O)c1c[nH]c2ccccc12.CC(=O)c1cn(C(=O)OC(C)(C)C)c2ccccc12.CC(C)(C)OC(=O)n1cc(C(C)(O)c2cnc(Cl)s2)c2ccccc21.CC(C)(c1cnc(Cl)s1)c1c[nH]c2ccccc12.CC(C1=CCc2ccccc21)c1cnc(N2CCc3ccccc3C2)s1
InChIInChI=1S/C23H22N2S.C18H19ClN2O3S.C15H17NO3.C14H13ClN2S.C10H9NO/c1-16(20-11-10-18-7-4-5-9-21(18)20)22-14-24-23(26-22)25-13-12-17-6-2-3-8-19(17)15-25;1-17(2,3)24-16(22)21-10-12(11-7-5-6-8-13(11)21)18(4,23)14-9-20-15(19)25-14;1-10(17)12-9-16(14(18)19-15(2,3)4)13-8-6-5-7-11(12)13;1-14(2,12-8-17-13(15)18-12)10-7-16-11-6-4-3-5-9(10)11;1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-9,11,14,16H,10,12-13,15H2,1H3;5-10,23H,1-4H3;5-9H,1-4H3;3-8,16H,1-2H3;2-6,11H,1H3
InChIKeyNBVCBNVTXWTYDW-UHFFFAOYSA-N
MW1432.68 g/mol
LogP20.84
Rot. Bonds9

About tert-butyl 3-acetylindole-1-carboxylate;tert-butyl 3-[1-(2-chloro-1,3-thiazol-5-yl)-1-hydroxyethyl]indole-1-carboxylate;2-chloro-5-[2-(1H-indol-3-yl)propan-2-yl]-1,3-thiazole;2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[1-(3H-inden-1-yl)ethyl]-1,3-thiazole;1-(1H-indol-3-yl)ethanone

tert-butyl 3-acetylindole-1-carboxylate;tert-butyl 3-[1-(2-chloro-1,3-thiazol-5-yl)-1-hydroxyethyl]indole-1-carboxylate;2-chloro-5-[2-(1H-indol-3-yl)propan-2-yl]-1,3-thiazole;2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[1-(3H-inden-1-yl)ethyl]-1,3-thiazole;1-(1H-indol-3-yl)ethanone (PubChem CID 159735807) has the molecular formula C80H80Cl2N8O7S3 and a molecular weight of 1432.68 g/mol. Its IUPAC name is tert-butyl 3-acetylindole-1-carboxylate;tert-butyl 3-[1-(2-chloro-1,3-thiazol-5-yl)-1-hydroxyethyl]indole-1-carboxylate;2-chloro-5-[2-(1H-indol-3-yl)propan-2-yl]-1,3-thiazole;2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[1-(3H-inden-1-yl)ethyl]-1,3-thiazole;1-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Nametert-butyl 3-acetylindole-1-carboxylate;tert-butyl 3-[1-(2-chloro-1,3-thiazol-5-yl)-1-hydroxyethyl]indole-1-carboxylate;2-chloro-5-[2-(1H-indol-3-yl)propan-2-yl]-1,3-thiazole;2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[1-(3H-inden-1-yl)ethyl]-1,3-thiazole;1-(1H-indol-3-yl)ethanone
PubChem CID159735807
Molecular FormulaC80H80Cl2N8O7S3
Molecular Weight1432.68 g/mol
Exact Mass1430.47
IUPAC Nametert-butyl 3-acetylindole-1-carboxylate;tert-butyl 3-[1-(2-chloro-1,3-thiazol-5-yl)-1-hydroxyethyl]indole-1-carboxylate;2-chloro-5-[2-(1H-indol-3-yl)propan-2-yl]-1,3-thiazole;2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[1-(3H-inden-1-yl)ethyl]-1,3-thiazole;1-(1H-indol-3-yl)ethanone
SMILESCC(=O)c1c[nH]c2ccccc12.CC(=O)c1cn(C(=O)OC(C)(C)C)c2ccccc12.CC(C)(C)OC(=O)n1cc(C(C)(O)c2cnc(Cl)s2)c2ccccc21.CC(C)(c1cnc(Cl)s1)c1c[nH]c2ccccc12.CC(C1=CCc2ccccc21)c1cnc(N2CCc3ccccc3C2)s1
InChIInChI=1S/C23H22N2S.C18H19ClN2O3S.C15H17NO3.C14H13ClN2S.C10H9NO/c1-16(20-11-10-18-7-4-5-9-21(18)20)22-14-24-23(26-22)25-13-12-17-6-2-3-8-19(17)15-25;1-17(2,3)24-16(22)21-10-12(11-7-5-6-8-13(11)21)18(4,23)14-9-20-15(19)25-14;1-10(17)12-9-16(14(18)19-15(2,3)4)13-8-6-5-7-11(12)13;1-14(2,12-8-17-13(15)18-12)10-7-16-11-6-4-3-5-9(10)11;1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-9,11,14,16H,10,12-13,15H2,1H3;5-10,23H,1-4H3;5-9H,1-4H3;3-8,16H,1-2H3;2-6,11H,1H3
InChIKeyNBVCBNVTXWTYDW-UHFFFAOYSA-N
XLogP20.84
TPSA190.32 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001432.68
LogP ≤ 520.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze tert-butyl 3-acetylindole-1-carboxylate;tert-butyl 3-[1-(2-chloro-1,3-thiazol-5-yl)-1-hydroxyethyl]indole-1-carboxylate;2-chloro-5-[2-(1H-indol-3-yl)propan-2-yl]-1,3-thiazole;2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[1-(3H-inden-1-yl)ethyl]-1,3-thiazole;1-(1H-indol-3-yl)ethanone with MolForge

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Related Compounds

tert-butyl 3-[2-amino-2-(3,6-dihydro-2H-pyran-4-yl)ethyl]indole-1-carboxylate;tert-butyl 3-[2-(3,6-dihydro-2H-pyran-4-yl)-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-4-oxobutyl]indole-1-carboxylate;tert-butyl 3-[2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroethyl]indole-1-carboxylate;tert-butyl 3-[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-(oxan-4-yl)-4-oxobutyl]indole-1-carboxylate;4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-(oxan-4-yl)butan-1-one;2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 158620010
tert-butyl 3-acetylindole-1-carboxylate;tert-butyl 3-[1-(2-chloro-1,3-thiazol-5-yl)-1-hydroxyethyl]indole-1-carboxylate;2-chloro-5-[1-(1H-indol-3-yl)ethyl]-1,3-thiazole;5-[1-(3H-inden-1-yl)ethyl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-thiazole;1-(1H-indol-3-yl)ethanone
CID 159745599
tert-butyl 3-acetylindole-1-carboxylate;tert-butyl 3-[1-(2-chloro-1,3-thiazol-5-yl)-1-hydroxyethyl]indole-1-carboxylate;2-chloro-5-[1-(1H-indol-3-yl)ethyl]-1,3-thiazole;2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[1-(3H-inden-1-yl)ethyl]-1,3-thiazole;1-(1H-indol-3-yl)ethanone
CID 161776808

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-acetylindole-1-carboxylate;tert-butyl 3-[1-(2-chloro-1,3-thiazol-5-yl)-1-hydroxyethyl]indole-1-carboxylate;2-chloro-5-[2-(1H-indol-3-yl)propan-2-yl]-1,3-thiazole;2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[1-(3H-inden-1-yl)ethyl]-1,3-thiazole;1-(1H-indol-3-yl)ethanone?
The IUPAC name of tert-butyl 3-acetylindole-1-carboxylate;tert-butyl 3-[1-(2-chloro-1,3-thiazol-5-yl)-1-hydroxyethyl]indole-1-carboxylate;2-chloro-5-[2-(1H-indol-3-yl)propan-2-yl]-1,3-thiazole;2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[1-(3H-inden-1-yl)ethyl]-1,3-thiazole;1-(1H-indol-3-yl)ethanone (CID 159735807) is tert-butyl 3-acetylindole-1-carboxylate;tert-butyl 3-[1-(2-chloro-1,3-thiazol-5-yl)-1-hydroxyethyl]indole-1-carboxylate;2-chloro-5-[2-(1H-indol-3-yl)propan-2-yl]-1,3-thiazole;2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[1-(3H-inden-1-yl)ethyl]-1,3-thiazole;1-(1H-indol-3-yl)ethanone.
What is the SMILES notation for tert-butyl 3-acetylindole-1-carboxylate;tert-butyl 3-[1-(2-chloro-1,3-thiazol-5-yl)-1-hydroxyethyl]indole-1-carboxylate;2-chloro-5-[2-(1H-indol-3-yl)propan-2-yl]-1,3-thiazole;2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[1-(3H-inden-1-yl)ethyl]-1,3-thiazole;1-(1H-indol-3-yl)ethanone?
The canonical SMILES for tert-butyl 3-acetylindole-1-carboxylate;tert-butyl 3-[1-(2-chloro-1,3-thiazol-5-yl)-1-hydroxyethyl]indole-1-carboxylate;2-chloro-5-[2-(1H-indol-3-yl)propan-2-yl]-1,3-thiazole;2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[1-(3H-inden-1-yl)ethyl]-1,3-thiazole;1-(1H-indol-3-yl)ethanone is CC(=O)c1c[nH]c2ccccc12.CC(=O)c1cn(C(=O)OC(C)(C)C)c2ccccc12.CC(C)(C)OC(=O)n1cc(C(C)(O)c2cnc(Cl)s2)c2ccccc21.CC(C)(c1cnc(Cl)s1)c1c[nH]c2ccccc12.CC(C1=CCc2ccccc21)c1cnc(N2CCc3ccccc3C2)s1.
What is the InChIKey of tert-butyl 3-acetylindole-1-carboxylate;tert-butyl 3-[1-(2-chloro-1,3-thiazol-5-yl)-1-hydroxyethyl]indole-1-carboxylate;2-chloro-5-[2-(1H-indol-3-yl)propan-2-yl]-1,3-thiazole;2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[1-(3H-inden-1-yl)ethyl]-1,3-thiazole;1-(1H-indol-3-yl)ethanone?
The InChIKey is NBVCBNVTXWTYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2S.C18H19ClN2O3S.C15H17NO3.C14H13ClN2S.C10H9NO/c1-16(20-11-10-18-7-4-5-9-21(18)20)22-14-24-23(26-22)25-13-12-17-6-2-3-8-19(17)15-25;1-17(2,3)24-16(22)21-10-12(11-7-5-6-8-13(11)21)18(4,23)14-9-20-15(19)25-14;1-10(17)12-9-16(14(18)19-15(2,3)4)13-8-6-5-7-11(12)13;1-14(2,12-8-17-13(15)18-12)10-7-16-11-6-4-3-5-9(10)11;1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-9,11,14,16H,10,12-13,15H2,1H3;5-10,23H,1-4H3;5-9H,1-4H3;3-8,16H,1-2H3;2-6,11H,1H3.
What are the key properties of tert-butyl 3-acetylindole-1-carboxylate;tert-butyl 3-[1-(2-chloro-1,3-thiazol-5-yl)-1-hydroxyethyl]indole-1-carboxylate;2-chloro-5-[2-(1H-indol-3-yl)propan-2-yl]-1,3-thiazole;2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[1-(3H-inden-1-yl)ethyl]-1,3-thiazole;1-(1H-indol-3-yl)ethanone?
tert-butyl 3-acetylindole-1-carboxylate;tert-butyl 3-[1-(2-chloro-1,3-thiazol-5-yl)-1-hydroxyethyl]indole-1-carboxylate;2-chloro-5-[2-(1H-indol-3-yl)propan-2-yl]-1,3-thiazole;2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[1-(3H-inden-1-yl)ethyl]-1,3-thiazole;1-(1H-indol-3-yl)ethanone has a molecular weight of 1432.68 g/mol, XLogP of 20.84, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-acetylindole-1-carboxylate;tert-butyl 3-[1-(2-chloro-1,3-thiazol-5-yl)-1-hydroxyethyl]indole-1-carboxylate;2-chloro-5-[2-(1H-indol-3-yl)propan-2-yl]-1,3-thiazole;2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[1-(3H-inden-1-yl)ethyl]-1,3-thiazole;1-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 159735807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).