2-(4-tert-butylphenyl)-N-[4-chloro-3-(1H-indol-2-yl)phenyl]-4-methylsulfanylbenzamide

C32H29ClN2OS — CID 123794906

IUPAC2-(4-tert-butylphenyl)-N-[4-chloro-3-(1H-indol-2-yl)phenyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)Nc2ccc(Cl)c(-c3cc4ccccc4[nH]3)c2)c(-c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C32H29ClN2OS/c1-32(2,3)22-11-9-20(10-12-22)26-19-24(37-4)14-15-25(26)31(36)34-23-13-16-28(33)27(18-23)30-17-21-7-5-6-8-29(21)35-30/h5-19,35H,1-4H3,(H,34,36)
InChIKeyAJWBVRFODXKLOA-UHFFFAOYSA-N
MW525.12 g/mol
LogP9.43
Rot. Bonds5

About 2-(4-tert-butylphenyl)-N-[4-chloro-3-(1H-indol-2-yl)phenyl]-4-methylsulfanylbenzamide

2-(4-tert-butylphenyl)-N-[4-chloro-3-(1H-indol-2-yl)phenyl]-4-methylsulfanylbenzamide (PubChem CID 123794906) has the molecular formula C32H29ClN2OS and a molecular weight of 525.12 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-[4-chloro-3-(1H-indol-2-yl)phenyl]-4-methylsulfanylbenzamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-N-[4-chloro-3-(1H-indol-2-yl)phenyl]-4-methylsulfanylbenzamide
PubChem CID123794906
Molecular FormulaC32H29ClN2OS
Molecular Weight525.12 g/mol
Exact Mass524.17
IUPAC Name2-(4-tert-butylphenyl)-N-[4-chloro-3-(1H-indol-2-yl)phenyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)Nc2ccc(Cl)c(-c3cc4ccccc4[nH]3)c2)c(-c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C32H29ClN2OS/c1-32(2,3)22-11-9-20(10-12-22)26-19-24(37-4)14-15-25(26)31(36)34-23-13-16-28(33)27(18-23)30-17-21-7-5-6-8-29(21)35-30/h5-19,35H,1-4H3,(H,34,36)
InChIKeyAJWBVRFODXKLOA-UHFFFAOYSA-N
XLogP9.43
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.12
LogP ≤ 59.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-chloro-3-(1H-indol-2-yl)phenyl]-4-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]benzamide
CID 123401907
N-[4-chloro-3-(1,3-thiazol-2-yl)phenyl]-2-(4-fluorophenyl)-4-methylsulfanylbenzamide
CID 123801250
N-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-2-(3-methoxyphenyl)-4-methylsulfanylbenzamide
CID 123655059
N-(4-chloro-3-pyridin-2-ylphenyl)-2-(2-fluoro-5-methylphenyl)-4-methylsulfanylbenzamide
CID 123710564
2-(5-chloro-2-methoxyphenyl)-N-(4-chloro-3-pyridin-2-ylphenyl)-4-methylsulfanylbenzamide
CID 123487588
2-chloro-N-(3-chlorophenyl)-5-methylsulfanylbenzamide
CID 24638890
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-4-(3-fluorophenyl)-2-methylbenzamide
CID 90031431
N-[4-chloro-3-(1H-indazol-3-yl)phenyl]-2-(4-chlorophenyl)-4-methylsulfonylbenzamide
CID 70797328
N-(3-acetylphenyl)-2-chloro-5-methylsulfanylbenzamide
CID 34829216
N-[4-(5-chloro-1H-indol-2-yl)phenyl]-2-fluorobenzamide
CID 46334569
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-methyl-4-[4-(trifluoromethyl)phenyl]benzamide
CID 90032214
2-chloro-5-[(4-methylsulfanylbenzoyl)amino]benzoic acid
CID 60748503

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-N-[4-chloro-3-(1H-indol-2-yl)phenyl]-4-methylsulfanylbenzamide?
The IUPAC name of 2-(4-tert-butylphenyl)-N-[4-chloro-3-(1H-indol-2-yl)phenyl]-4-methylsulfanylbenzamide (CID 123794906) is 2-(4-tert-butylphenyl)-N-[4-chloro-3-(1H-indol-2-yl)phenyl]-4-methylsulfanylbenzamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)-N-[4-chloro-3-(1H-indol-2-yl)phenyl]-4-methylsulfanylbenzamide?
The canonical SMILES for 2-(4-tert-butylphenyl)-N-[4-chloro-3-(1H-indol-2-yl)phenyl]-4-methylsulfanylbenzamide is CSc1ccc(C(=O)Nc2ccc(Cl)c(-c3cc4ccccc4[nH]3)c2)c(-c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 2-(4-tert-butylphenyl)-N-[4-chloro-3-(1H-indol-2-yl)phenyl]-4-methylsulfanylbenzamide?
The InChIKey is AJWBVRFODXKLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN2OS/c1-32(2,3)22-11-9-20(10-12-22)26-19-24(37-4)14-15-25(26)31(36)34-23-13-16-28(33)27(18-23)30-17-21-7-5-6-8-29(21)35-30/h5-19,35H,1-4H3,(H,34,36).
What are the key properties of 2-(4-tert-butylphenyl)-N-[4-chloro-3-(1H-indol-2-yl)phenyl]-4-methylsulfanylbenzamide?
2-(4-tert-butylphenyl)-N-[4-chloro-3-(1H-indol-2-yl)phenyl]-4-methylsulfanylbenzamide has a molecular weight of 525.12 g/mol, XLogP of 9.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-N-[4-chloro-3-(1H-indol-2-yl)phenyl]-4-methylsulfanylbenzamide is sourced from PubChem (CID 123794906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).