N-(1-benzylpiperidin-4-yl)-6-bromo-5-hydroxy-1-[(4-methylphenyl)methyl]-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxamide

C39H42BrN3O2S — CID 177344326

IUPACN-(1-benzylpiperidin-4-yl)-6-bromo-5-hydroxy-1-[(4-methylphenyl)methyl]-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxamide
SMILESCc1ccc(Cn2c(CSc3c(C)cc(C)cc3C)c(C(=O)NC3CCN(Cc4ccccc4)CC3)c3cc(O)c(Br)cc32)cc1
InChIInChI=1S/C39H42BrN3O2S/c1-25-10-12-30(13-11-25)23-43-34-21-33(40)36(44)20-32(34)37(35(43)24-46-38-27(3)18-26(2)19-28(38)4)39(45)41-31-14-16-42(17-15-31)22-29-8-6-5-7-9-29/h5-13,18-21,31,44H,14-17,22-24H2,1-4H3,(H,41,45)
InChIKeyIGHYZQNONOTXND-UHFFFAOYSA-N
MW696.76 g/mol
LogP9.08
Rot. Bonds9

About N-(1-benzylpiperidin-4-yl)-6-bromo-5-hydroxy-1-[(4-methylphenyl)methyl]-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxamide

N-(1-benzylpiperidin-4-yl)-6-bromo-5-hydroxy-1-[(4-methylphenyl)methyl]-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxamide (PubChem CID 177344326) has the molecular formula C39H42BrN3O2S and a molecular weight of 696.76 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-6-bromo-5-hydroxy-1-[(4-methylphenyl)methyl]-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-6-bromo-5-hydroxy-1-[(4-methylphenyl)methyl]-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxamide
PubChem CID177344326
Molecular FormulaC39H42BrN3O2S
Molecular Weight696.76 g/mol
Exact Mass695.22
IUPAC NameN-(1-benzylpiperidin-4-yl)-6-bromo-5-hydroxy-1-[(4-methylphenyl)methyl]-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxamide
SMILESCc1ccc(Cn2c(CSc3c(C)cc(C)cc3C)c(C(=O)NC3CCN(Cc4ccccc4)CC3)c3cc(O)c(Br)cc32)cc1
InChIInChI=1S/C39H42BrN3O2S/c1-25-10-12-30(13-11-25)23-43-34-21-33(40)36(44)20-32(34)37(35(43)24-46-38-27(3)18-26(2)19-28(38)4)39(45)41-31-14-16-42(17-15-31)22-29-8-6-5-7-9-29/h5-13,18-21,31,44H,14-17,22-24H2,1-4H3,(H,41,45)
InChIKeyIGHYZQNONOTXND-UHFFFAOYSA-N
XLogP9.08
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.76
LogP ≤ 59.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(1-benzylpiperidin-4-yl)-6-bromo-5-hydroxy-1-[(4-methylphenyl)methyl]-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-5-hydroxy-1-[(4-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxamide
CID 177344293
N-(1-benzylpiperidin-4-yl)-2-(2,4,6-trimethylphenyl)sulfanylacetamide
CID 8682410
6-bromo-2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-1-(naphthalen-1-ylmethyl)-N-(1-propan-2-ylpiperidin-4-yl)indole-3-carboxamide;hydrochloride
CID 177344376
N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]benzamide
CID 2729497
N-(1-benzylpiperidin-4-yl)-3-bromo-2-hydroxy-6-methoxybenzamide
CID 15167739
ethyl 5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxylate;hydrochloride
CID 177344301
N-(1-benzylpiperidin-4-yl)-5-fluoro-1,2-dimethylindole-3-carboxamide
CID 13490823
N-(1-benzylpyrrolidin-3-yl)-2,4-dimethylbenzamide
CID 18156319
N-(1-benzylpiperidin-4-yl)-7-bromo-1-benzofuran-2-carboxamide
CID 55688262
N-(1-benzylpiperidin-4-yl)-N'-(2-bromo-4-methylphenyl)oxamide
CID 108532604
N-(1-benzylpiperidin-4-yl)-3-bromo-5-ethyl-2-methoxybenzamide
CID 15167709
N-(1-benzylpyrrolidin-3-yl)-2-hydroxy-4-methylbenzamide
CID 55376410

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-6-bromo-5-hydroxy-1-[(4-methylphenyl)methyl]-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-6-bromo-5-hydroxy-1-[(4-methylphenyl)methyl]-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxamide (CID 177344326) is N-(1-benzylpiperidin-4-yl)-6-bromo-5-hydroxy-1-[(4-methylphenyl)methyl]-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-6-bromo-5-hydroxy-1-[(4-methylphenyl)methyl]-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-6-bromo-5-hydroxy-1-[(4-methylphenyl)methyl]-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxamide is Cc1ccc(Cn2c(CSc3c(C)cc(C)cc3C)c(C(=O)NC3CCN(Cc4ccccc4)CC3)c3cc(O)c(Br)cc32)cc1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-6-bromo-5-hydroxy-1-[(4-methylphenyl)methyl]-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxamide?
The InChIKey is IGHYZQNONOTXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42BrN3O2S/c1-25-10-12-30(13-11-25)23-43-34-21-33(40)36(44)20-32(34)37(35(43)24-46-38-27(3)18-26(2)19-28(38)4)39(45)41-31-14-16-42(17-15-31)22-29-8-6-5-7-9-29/h5-13,18-21,31,44H,14-17,22-24H2,1-4H3,(H,41,45).
What are the key properties of N-(1-benzylpiperidin-4-yl)-6-bromo-5-hydroxy-1-[(4-methylphenyl)methyl]-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxamide?
N-(1-benzylpiperidin-4-yl)-6-bromo-5-hydroxy-1-[(4-methylphenyl)methyl]-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxamide has a molecular weight of 696.76 g/mol, XLogP of 9.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-6-bromo-5-hydroxy-1-[(4-methylphenyl)methyl]-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxamide is sourced from PubChem (CID 177344326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).