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

C33H38BrN3O2S — CID 177344293

IUPAC6-bromo-5-hydroxy-1-[(4-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxamide
SMILESCc1ccc(Cn2c(CSc3c(C)cc(C)cc3C)c(C(=O)NC3CCN(C)CC3)c3cc(O)c(Br)cc32)cc1
InChIInChI=1S/C33H38BrN3O2S/c1-20-6-8-24(9-7-20)18-37-28-17-27(34)30(38)16-26(28)31(33(39)35-25-10-12-36(5)13-11-25)29(37)19-40-32-22(3)14-21(2)15-23(32)4/h6-9,14-17,25,38H,10-13,18-19H2,1-5H3,(H,35,39)
InChIKeyHRDPLUGGRJSFDO-UHFFFAOYSA-N
MW620.66 g/mol
LogP7.51
Rot. Bonds7

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

6-bromo-5-hydroxy-1-[(4-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxamide (PubChem CID 177344293) has the molecular formula C33H38BrN3O2S and a molecular weight of 620.66 g/mol. Its IUPAC name is 6-bromo-5-hydroxy-1-[(4-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxamide.

Molecular Properties

Compound Name6-bromo-5-hydroxy-1-[(4-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxamide
PubChem CID177344293
Molecular FormulaC33H38BrN3O2S
Molecular Weight620.66 g/mol
Exact Mass619.19
IUPAC Name6-bromo-5-hydroxy-1-[(4-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxamide
SMILESCc1ccc(Cn2c(CSc3c(C)cc(C)cc3C)c(C(=O)NC3CCN(C)CC3)c3cc(O)c(Br)cc32)cc1
InChIInChI=1S/C33H38BrN3O2S/c1-20-6-8-24(9-7-20)18-37-28-17-27(34)30(38)16-26(28)31(33(39)35-25-10-12-36(5)13-11-25)29(37)19-40-32-22(3)14-21(2)15-23(32)4/h6-9,14-17,25,38H,10-13,18-19H2,1-5H3,(H,35,39)
InChIKeyHRDPLUGGRJSFDO-UHFFFAOYSA-N
XLogP7.51
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.66
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-benzylpiperidin-4-yl)-6-bromo-5-hydroxy-1-[(4-methylphenyl)methyl]-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxamide
CID 177344326
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
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
1-[(4-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)indole-3-carboxamide
CID 177344342
1-(3-bromo-4-methylphenyl)-3-(1-methylpiperidin-4-yl)urea
CID 110866440
N-(1-benzylpiperidin-4-yl)-2-(2,4,6-trimethylphenyl)sulfanylacetamide
CID 8682410
4-bromo-3-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 54252935
1-benzyl-2,5-dimethyl-N-(1-methylpiperidin-4-yl)pyrrole-3-carboxamide
CID 78809512
5-bromo-2-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 65306983
1-(1-methylpiperidin-4-yl)-3-(2,4,6-trimethylphenyl)urea
CID 47132999
2-methyl-N-(1-methylpiperidin-4-yl)-5-(morpholin-4-ylmethyl)benzamide
CID 70846032
3-(4-methylphenyl)sulfanyl-N-(1-methylpiperidin-4-yl)propanamide
CID 53278983

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-hydroxy-1-[(4-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxamide?
The IUPAC name of 6-bromo-5-hydroxy-1-[(4-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxamide (CID 177344293) is 6-bromo-5-hydroxy-1-[(4-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxamide.
What is the SMILES notation for 6-bromo-5-hydroxy-1-[(4-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxamide?
The canonical SMILES for 6-bromo-5-hydroxy-1-[(4-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxamide is Cc1ccc(Cn2c(CSc3c(C)cc(C)cc3C)c(C(=O)NC3CCN(C)CC3)c3cc(O)c(Br)cc32)cc1.
What is the InChIKey of 6-bromo-5-hydroxy-1-[(4-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxamide?
The InChIKey is HRDPLUGGRJSFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38BrN3O2S/c1-20-6-8-24(9-7-20)18-37-28-17-27(34)30(38)16-26(28)31(33(39)35-25-10-12-36(5)13-11-25)29(37)19-40-32-22(3)14-21(2)15-23(32)4/h6-9,14-17,25,38H,10-13,18-19H2,1-5H3,(H,35,39).
What are the key properties of 6-bromo-5-hydroxy-1-[(4-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxamide?
6-bromo-5-hydroxy-1-[(4-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxamide has a molecular weight of 620.66 g/mol, XLogP of 7.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-hydroxy-1-[(4-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxamide is sourced from PubChem (CID 177344293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).