3-hexanoyl-1-[2-oxo-3-(4-phenylphenoxy)propyl]indole-5-carboxylic acid

C30H29NO5 — CID 59497958

IUPAC3-hexanoyl-1-[2-oxo-3-(4-phenylphenoxy)propyl]indole-5-carboxylic acid
SMILESCCCCCC(=O)c1cn(CC(=O)COc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)O)cc12
InChIInChI=1S/C30H29NO5/c1-2-3-5-10-29(33)27-19-31(28-16-13-23(30(34)35)17-26(27)28)18-24(32)20-36-25-14-11-22(12-15-25)21-8-6-4-7-9-21/h4,6-9,11-17,19H,2-3,5,10,18,20H2,1H3,(H,34,35)
InChIKeyFINRGZRYMZWKTI-UHFFFAOYSA-N
MW483.56 g/mol
LogP6.42
Rot. Bonds12

About 3-hexanoyl-1-[2-oxo-3-(4-phenylphenoxy)propyl]indole-5-carboxylic acid

3-hexanoyl-1-[2-oxo-3-(4-phenylphenoxy)propyl]indole-5-carboxylic acid (PubChem CID 59497958) has the molecular formula C30H29NO5 and a molecular weight of 483.56 g/mol. Its IUPAC name is 3-hexanoyl-1-[2-oxo-3-(4-phenylphenoxy)propyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name3-hexanoyl-1-[2-oxo-3-(4-phenylphenoxy)propyl]indole-5-carboxylic acid
PubChem CID59497958
Molecular FormulaC30H29NO5
Molecular Weight483.56 g/mol
Exact Mass483.20
IUPAC Name3-hexanoyl-1-[2-oxo-3-(4-phenylphenoxy)propyl]indole-5-carboxylic acid
SMILESCCCCCC(=O)c1cn(CC(=O)COc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)O)cc12
InChIInChI=1S/C30H29NO5/c1-2-3-5-10-29(33)27-19-31(28-16-13-23(30(34)35)17-26(27)28)18-24(32)20-36-25-14-11-22(12-15-25)21-8-6-4-7-9-21/h4,6-9,11-17,19H,2-3,5,10,18,20H2,1H3,(H,34,35)
InChIKeyFINRGZRYMZWKTI-UHFFFAOYSA-N
XLogP6.42
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.56
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-hexanoyl-1-[2-oxo-3-(4-phenylphenoxy)propyl]indole-5-carboxylic 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-tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-6-carboxylic acid
CID 68841315
1-[3-[4-(4-methylphenyl)phenoxy]-2-oxopropyl]indole-5-carboxylic acid
CID 46868198
3-(6-methoxy-6-oxohexanoyl)-2-methyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid
CID 67541988
N-[(E)-heptan-2-ylideneamino]-2-(4-phenylphenoxy)acetamide
CID 54784739
1-(1-ethylindol-3-yl)-2-(4-methylphenoxy)ethanone
CID 21380759
1-(4-phenylphenoxy)butan-2-one
CID 62041258
2-(4-nonanoylphenoxy)acetic acid
CID 139757126
2-(4-decanoylphenoxy)acetic acid
CID 606645
4-(3-tridecanoylindol-1-yl)butanoic acid
CID 22400493
4-[3-(4-hexoxybenzoyl)indol-1-yl]butanoic acid
CID 54054546
4-[2-(4-octoxyphenyl)phenyl]benzoic acid
CID 131719004
1-[[4-(2-butoxycarbonylphenyl)phenyl]methyl]-3-methylindole-5-carboxylic acid
CID 126554096

Frequently Asked Questions

What is the IUPAC name of 3-hexanoyl-1-[2-oxo-3-(4-phenylphenoxy)propyl]indole-5-carboxylic acid?
The IUPAC name of 3-hexanoyl-1-[2-oxo-3-(4-phenylphenoxy)propyl]indole-5-carboxylic acid (CID 59497958) is 3-hexanoyl-1-[2-oxo-3-(4-phenylphenoxy)propyl]indole-5-carboxylic acid.
What is the SMILES notation for 3-hexanoyl-1-[2-oxo-3-(4-phenylphenoxy)propyl]indole-5-carboxylic acid?
The canonical SMILES for 3-hexanoyl-1-[2-oxo-3-(4-phenylphenoxy)propyl]indole-5-carboxylic acid is CCCCCC(=O)c1cn(CC(=O)COc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)O)cc12.
What is the InChIKey of 3-hexanoyl-1-[2-oxo-3-(4-phenylphenoxy)propyl]indole-5-carboxylic acid?
The InChIKey is FINRGZRYMZWKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO5/c1-2-3-5-10-29(33)27-19-31(28-16-13-23(30(34)35)17-26(27)28)18-24(32)20-36-25-14-11-22(12-15-25)21-8-6-4-7-9-21/h4,6-9,11-17,19H,2-3,5,10,18,20H2,1H3,(H,34,35).
What are the key properties of 3-hexanoyl-1-[2-oxo-3-(4-phenylphenoxy)propyl]indole-5-carboxylic acid?
3-hexanoyl-1-[2-oxo-3-(4-phenylphenoxy)propyl]indole-5-carboxylic acid has a molecular weight of 483.56 g/mol, XLogP of 6.42, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexanoyl-1-[2-oxo-3-(4-phenylphenoxy)propyl]indole-5-carboxylic acid is sourced from PubChem (CID 59497958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).