3-[[4-[3-methyl-1-[5-(4-methylphenyl)indol-1-yl]butyl]benzoyl]amino]propanoic acid

C30H32N2O3 — CID 134318824

IUPAC3-[[4-[3-methyl-1-[5-(4-methylphenyl)indol-1-yl]butyl]benzoyl]amino]propanoic acid
SMILESCc1ccc(-c2ccc3c(ccn3C(CC(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)c2)cc1
InChIInChI=1S/C30H32N2O3/c1-20(2)18-28(23-8-10-24(11-9-23)30(35)31-16-14-29(33)34)32-17-15-26-19-25(12-13-27(26)32)22-6-4-21(3)5-7-22/h4-13,15,17,19-20,28H,14,16,18H2,1-3H3,(H,31,35)(H,33,34)
InChIKeySMFKDEULQHCQFT-UHFFFAOYSA-N
MW468.60 g/mol
LogP6.46
Rot. Bonds9

About 3-[[4-[3-methyl-1-[5-(4-methylphenyl)indol-1-yl]butyl]benzoyl]amino]propanoic acid

3-[[4-[3-methyl-1-[5-(4-methylphenyl)indol-1-yl]butyl]benzoyl]amino]propanoic acid (PubChem CID 134318824) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is 3-[[4-[3-methyl-1-[5-(4-methylphenyl)indol-1-yl]butyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[3-methyl-1-[5-(4-methylphenyl)indol-1-yl]butyl]benzoyl]amino]propanoic acid
PubChem CID134318824
Molecular FormulaC30H32N2O3
Molecular Weight468.60 g/mol
Exact Mass468.24
IUPAC Name3-[[4-[3-methyl-1-[5-(4-methylphenyl)indol-1-yl]butyl]benzoyl]amino]propanoic acid
SMILESCc1ccc(-c2ccc3c(ccn3C(CC(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)c2)cc1
InChIInChI=1S/C30H32N2O3/c1-20(2)18-28(23-8-10-24(11-9-23)30(35)31-16-14-29(33)34)32-17-15-26-19-25(12-13-27(26)32)22-6-4-21(3)5-7-22/h4-13,15,17,19-20,28H,14,16,18H2,1-3H3,(H,31,35)(H,33,34)
InChIKeySMFKDEULQHCQFT-UHFFFAOYSA-N
XLogP6.46
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[4-[3-methyl-1-[5-(4-methylphenyl)indol-1-yl]butyl]benzoyl]amino]propanoic 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

3-[[4-[4-cyclohexyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 134318809
3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304157
3-[[4-[3-methyl-1-[4-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 134304086
3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304119
3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304099
3-[[4-[(1S)-3-methyl-1-[(2-methylquinolin-3-yl)amino]butyl]benzoyl]amino]propanoic acid
CID 71496439
3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]propyl]benzoyl]amino]propanoic acid
CID 122189721
7-[(4-methylbenzoyl)amino]heptanoic acid
CID 24695278
N-[3-(dimethylamino)-3-(4-methylphenyl)propyl]-4-naphthalen-2-ylbenzamide
CID 69165231
3-[[6-[[1-[4-(4-chlorophenyl)phenyl]-3-methylbutyl]amino]pyridine-3-carbonyl]amino]propanoic acid
CID 57389684
3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutoxy]benzoyl]amino]propanoic acid
CID 59729416
ethyl 5-[4-[4,4-difluoro-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]pentyl]phenyl]-5-oxopentanoate
CID 152794796

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-methyl-1-[5-(4-methylphenyl)indol-1-yl]butyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[3-methyl-1-[5-(4-methylphenyl)indol-1-yl]butyl]benzoyl]amino]propanoic acid (CID 134318824) is 3-[[4-[3-methyl-1-[5-(4-methylphenyl)indol-1-yl]butyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[3-methyl-1-[5-(4-methylphenyl)indol-1-yl]butyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[3-methyl-1-[5-(4-methylphenyl)indol-1-yl]butyl]benzoyl]amino]propanoic acid is Cc1ccc(-c2ccc3c(ccn3C(CC(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)c2)cc1.
What is the InChIKey of 3-[[4-[3-methyl-1-[5-(4-methylphenyl)indol-1-yl]butyl]benzoyl]amino]propanoic acid?
The InChIKey is SMFKDEULQHCQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O3/c1-20(2)18-28(23-8-10-24(11-9-23)30(35)31-16-14-29(33)34)32-17-15-26-19-25(12-13-27(26)32)22-6-4-21(3)5-7-22/h4-13,15,17,19-20,28H,14,16,18H2,1-3H3,(H,31,35)(H,33,34).
What are the key properties of 3-[[4-[3-methyl-1-[5-(4-methylphenyl)indol-1-yl]butyl]benzoyl]amino]propanoic acid?
3-[[4-[3-methyl-1-[5-(4-methylphenyl)indol-1-yl]butyl]benzoyl]amino]propanoic acid has a molecular weight of 468.60 g/mol, XLogP of 6.46, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-methyl-1-[5-(4-methylphenyl)indol-1-yl]butyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 134318824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).