2-[4-[[2,3-dimethyl-5-[(4-methylsulfanylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

C33H30N2O3S — CID 71074693

IUPAC2-[4-[[2,3-dimethyl-5-[(4-methylsulfanylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCSc1ccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C33H30N2O3S/c1-21-22(2)35(20-24-8-12-25(13-9-24)28-6-4-5-7-29(28)33(37)38)31-17-14-26(18-30(21)31)32(36)34-19-23-10-15-27(39-3)16-11-23/h4-18H,19-20H2,1-3H3,(H,34,36)(H,37,38)
InChIKeyYLLWURYUGGBEPU-UHFFFAOYSA-N
MW534.68 g/mol
LogP7.32
Rot. Bonds8

About 2-[4-[[2,3-dimethyl-5-[(4-methylsulfanylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2,3-dimethyl-5-[(4-methylsulfanylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71074693) has the molecular formula C33H30N2O3S and a molecular weight of 534.68 g/mol. Its IUPAC name is 2-[4-[[2,3-dimethyl-5-[(4-methylsulfanylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2,3-dimethyl-5-[(4-methylsulfanylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71074693
Molecular FormulaC33H30N2O3S
Molecular Weight534.68 g/mol
Exact Mass534.20
IUPAC Name2-[4-[[2,3-dimethyl-5-[(4-methylsulfanylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCSc1ccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C33H30N2O3S/c1-21-22(2)35(20-24-8-12-25(13-9-24)28-6-4-5-7-29(28)33(37)38)31-17-14-26(18-30(21)31)32(36)34-19-23-10-15-27(39-3)16-11-23/h4-18H,19-20H2,1-3H3,(H,34,36)(H,37,38)
InChIKeyYLLWURYUGGBEPU-UHFFFAOYSA-N
XLogP7.32
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.68
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

4'-[(2,3-Dimethyl-5-{[(1s)-1-(4-Nitrophenyl)ethyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 53239854
4'-[(2,3-Dimethyl-5-{[(1s)-1-Phenylpropyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 44543661
4'-[(2,3-Dimethyl-5-{[(1r)-1-(4-Nitrophenyl)ethyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 46846227
4''-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233002
4'-((5-(benzylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233003
2-[4-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074285
(R)-4'-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074396
2-[4-[[5-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074744
4'-((2,3-dimethyl-5-(thiophen-2-ylmethylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074894
(R)-4'-((5-(1-(4-fluorophenyl)ethylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074929
4'-((5-(benzhydrylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71075168
2-[4-[[2-Methyl-3-methylsulfanyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
CID 46233039

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,3-dimethyl-5-[(4-methylsulfanylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2,3-dimethyl-5-[(4-methylsulfanylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 71074693) is 2-[4-[[2,3-dimethyl-5-[(4-methylsulfanylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2,3-dimethyl-5-[(4-methylsulfanylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2,3-dimethyl-5-[(4-methylsulfanylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is CSc1ccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[[2,3-dimethyl-5-[(4-methylsulfanylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is YLLWURYUGGBEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O3S/c1-21-22(2)35(20-24-8-12-25(13-9-24)28-6-4-5-7-29(28)33(37)38)31-17-14-26(18-30(21)31)32(36)34-19-23-10-15-27(39-3)16-11-23/h4-18H,19-20H2,1-3H3,(H,34,36)(H,37,38).
What are the key properties of 2-[4-[[2,3-dimethyl-5-[(4-methylsulfanylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2,3-dimethyl-5-[(4-methylsulfanylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 534.68 g/mol, XLogP of 7.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2,3-dimethyl-5-[(4-methylsulfanylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71074693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).