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

C30H26N2O3S — CID 71074894

IUPAC2-[4-[[2,3-dimethyl-5-(thiophen-2-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3cccs3)cc12
InChIInChI=1S/C30H26N2O3S/c1-19-20(2)32(18-21-9-11-22(12-10-21)25-7-3-4-8-26(25)30(34)35)28-14-13-23(16-27(19)28)29(33)31-17-24-6-5-15-36-24/h3-16H,17-18H2,1-2H3,(H,31,33)(H,34,35)
InChIKeyIHHFNXUOISFOGV-UHFFFAOYSA-N
MW494.62 g/mol
LogP6.66
Rot. Bonds7

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

2-[4-[[2,3-dimethyl-5-(thiophen-2-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71074894) has the molecular formula C30H26N2O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is 2-[4-[[2,3-dimethyl-5-(thiophen-2-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2,3-dimethyl-5-(thiophen-2-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71074894
Molecular FormulaC30H26N2O3S
Molecular Weight494.62 g/mol
Exact Mass494.17
IUPAC Name2-[4-[[2,3-dimethyl-5-(thiophen-2-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3cccs3)cc12
InChIInChI=1S/C30H26N2O3S/c1-19-20(2)32(18-21-9-11-22(12-10-21)25-7-3-4-8-26(25)30(34)35)28-14-13-23(16-27(19)28)29(33)31-17-24-6-5-15-36-24/h3-16H,17-18H2,1-2H3,(H,31,33)(H,34,35)
InChIKeyIHHFNXUOISFOGV-UHFFFAOYSA-N
XLogP6.66
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 56.66
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-Phenylpropyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 44543661
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
(R)-4'-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074396
(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
3-Cyclohexyl-1-[2-(dimethylamino)-2-oxo-ethyl]-2-(3-thienyl)indole-6-carboxylic acid
CID 10001609
3-[4-(1-thiophen-2-ylmethyl-1H-indol-3-yl)piperidin-1-ylmethyl]benzoic acid
CID 10202996
4''-((2-methyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233001
2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 52921716
(S)-4'-((5-((1-(3-isopropylphenyl)ethyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)-[1,1'-biphenyl]-2-carboxylic acid
CID 53362000

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,3-dimethyl-5-(thiophen-2-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2,3-dimethyl-5-(thiophen-2-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid (CID 71074894) is 2-[4-[[2,3-dimethyl-5-(thiophen-2-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2,3-dimethyl-5-(thiophen-2-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2,3-dimethyl-5-(thiophen-2-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3cccs3)cc12.
What is the InChIKey of 2-[4-[[2,3-dimethyl-5-(thiophen-2-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is IHHFNXUOISFOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O3S/c1-19-20(2)32(18-21-9-11-22(12-10-21)25-7-3-4-8-26(25)30(34)35)28-14-13-23(16-27(19)28)29(33)31-17-24-6-5-15-36-24/h3-16H,17-18H2,1-2H3,(H,31,33)(H,34,35).
What are the key properties of 2-[4-[[2,3-dimethyl-5-(thiophen-2-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2,3-dimethyl-5-(thiophen-2-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 494.62 g/mol, XLogP of 6.66, 7 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-(thiophen-2-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71074894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).