4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methylsulfanyl]benzoyl]indol-3-yl]butanoic acid

C40H43NO3S — CID 10651485

IUPAC4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methylsulfanyl]benzoyl]indol-3-yl]butanoic acid
SMILESCC(C)Cc1ccc(C(Sc2cccc(C(=O)n3cc(CCCC(=O)O)c4ccccc43)c2)c2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C40H43NO3S/c1-27(2)23-29-15-19-31(20-16-29)39(32-21-17-30(18-22-32)24-28(3)4)45-35-11-7-9-33(25-35)40(44)41-26-34(10-8-14-38(42)43)36-12-5-6-13-37(36)41/h5-7,9,11-13,15-22,25-28,39H,8,10,14,23-24H2,1-4H3,(H,42,43)
InChIKeyBLYWLALFVQUYTF-UHFFFAOYSA-N
MW617.86 g/mol
LogP10.02
Rot. Bonds13

About 4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methylsulfanyl]benzoyl]indol-3-yl]butanoic acid

4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methylsulfanyl]benzoyl]indol-3-yl]butanoic acid (PubChem CID 10651485) has the molecular formula C40H43NO3S and a molecular weight of 617.86 g/mol. Its IUPAC name is 4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methylsulfanyl]benzoyl]indol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methylsulfanyl]benzoyl]indol-3-yl]butanoic acid
PubChem CID10651485
Molecular FormulaC40H43NO3S
Molecular Weight617.86 g/mol
Exact Mass617.30
IUPAC Name4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methylsulfanyl]benzoyl]indol-3-yl]butanoic acid
SMILESCC(C)Cc1ccc(C(Sc2cccc(C(=O)n3cc(CCCC(=O)O)c4ccccc43)c2)c2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C40H43NO3S/c1-27(2)23-29-15-19-31(20-16-29)39(32-21-17-30(18-22-32)24-28(3)4)45-35-11-7-9-33(25-35)40(44)41-26-34(10-8-14-38(42)43)36-12-5-6-13-37(36)41/h5-7,9,11-13,15-22,25-28,39H,8,10,14,23-24H2,1-4H3,(H,42,43)
InChIKeyBLYWLALFVQUYTF-UHFFFAOYSA-N
XLogP10.02
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.86
LogP ≤ 510.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methylsulfanyl]benzoyl]indol-3-yl]butanoic acid 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

4-[1-[3-[2-[4-(2-methylpropyl)phenyl]propyl]benzoyl]indol-3-yl]butanoic acid
CID 67872206
4-[1-[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-3-yl]butanoic acid
CID 10504527
4-[1-[3-[(3,4-dichlorophenoxy)methyl]benzoyl]indol-3-yl]butanoic acid
CID 67834050
4-[1-(4-nitrobenzoyl)indol-3-yl]butanoic acid
CID 19101760
2-[1-(3-aminobenzoyl)indol-3-yl]acetic acid
CID 19101741
[3-(bromomethyl)indol-1-yl]-phenylmethanone
CID 14948482
4-[3-(4-methylpentyl)indol-1-yl]butanoic acid
CID 57168654
4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoic acid
CID 10886546
4-[3-[3-[1-[4-(2-methylpropyl)phenyl]propylamino]benzoyl]indol-1-yl]butanoic acid
CID 19024747
4-[3-[3-[benzyl-[1-[4-(2-methylpropyl)phenyl]ethyl]amino]benzoyl]indol-1-yl]butanoic acid
CID 19024827
4-[3-[3-[[cyano-[4-(2-methylpropyl)phenyl]methyl]amino]benzoyl]indol-1-yl]butanoic acid
CID 57040532
4-[3-[4-[carboxy-[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-1-yl]butanoic acid
CID 67839955

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methylsulfanyl]benzoyl]indol-3-yl]butanoic acid?
The IUPAC name of 4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methylsulfanyl]benzoyl]indol-3-yl]butanoic acid (CID 10651485) is 4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methylsulfanyl]benzoyl]indol-3-yl]butanoic acid.
What is the SMILES notation for 4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methylsulfanyl]benzoyl]indol-3-yl]butanoic acid?
The canonical SMILES for 4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methylsulfanyl]benzoyl]indol-3-yl]butanoic acid is CC(C)Cc1ccc(C(Sc2cccc(C(=O)n3cc(CCCC(=O)O)c4ccccc43)c2)c2ccc(CC(C)C)cc2)cc1.
What is the InChIKey of 4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methylsulfanyl]benzoyl]indol-3-yl]butanoic acid?
The InChIKey is BLYWLALFVQUYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43NO3S/c1-27(2)23-29-15-19-31(20-16-29)39(32-21-17-30(18-22-32)24-28(3)4)45-35-11-7-9-33(25-35)40(44)41-26-34(10-8-14-38(42)43)36-12-5-6-13-37(36)41/h5-7,9,11-13,15-22,25-28,39H,8,10,14,23-24H2,1-4H3,(H,42,43).
What are the key properties of 4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methylsulfanyl]benzoyl]indol-3-yl]butanoic acid?
4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methylsulfanyl]benzoyl]indol-3-yl]butanoic acid has a molecular weight of 617.86 g/mol, XLogP of 10.02, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methylsulfanyl]benzoyl]indol-3-yl]butanoic acid is sourced from PubChem (CID 10651485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).