2-[1-[4-(1H-indol-4-ylmethylcarbamoyl)anilino]-2-oxoethoxy]benzoic acid

C25H21N3O5 — CID 175534859

IUPAC2-[1-[4-(1H-indol-4-ylmethylcarbamoyl)anilino]-2-oxoethoxy]benzoic acid
SMILESO=CC(Nc1ccc(C(=O)NCc2cccc3[nH]ccc23)cc1)Oc1ccccc1C(=O)O
InChIInChI=1S/C25H21N3O5/c29-15-23(33-22-7-2-1-5-20(22)25(31)32)28-18-10-8-16(9-11-18)24(30)27-14-17-4-3-6-21-19(17)12-13-26-21/h1-13,15,23,26,28H,14H2,(H,27,30)(H,31,32)
InChIKeyXBYWMCAVXYEBKP-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.81
Rot. Bonds9

About 2-[1-[4-(1H-indol-4-ylmethylcarbamoyl)anilino]-2-oxoethoxy]benzoic acid

2-[1-[4-(1H-indol-4-ylmethylcarbamoyl)anilino]-2-oxoethoxy]benzoic acid (PubChem CID 175534859) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is 2-[1-[4-(1H-indol-4-ylmethylcarbamoyl)anilino]-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name2-[1-[4-(1H-indol-4-ylmethylcarbamoyl)anilino]-2-oxoethoxy]benzoic acid
PubChem CID175534859
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Name2-[1-[4-(1H-indol-4-ylmethylcarbamoyl)anilino]-2-oxoethoxy]benzoic acid
SMILESO=CC(Nc1ccc(C(=O)NCc2cccc3[nH]ccc23)cc1)Oc1ccccc1C(=O)O
InChIInChI=1S/C25H21N3O5/c29-15-23(33-22-7-2-1-5-20(22)25(31)32)28-18-10-8-16(9-11-18)24(30)27-14-17-4-3-6-21-19(17)12-13-26-21/h1-13,15,23,26,28H,14H2,(H,27,30)(H,31,32)
InChIKeyXBYWMCAVXYEBKP-UHFFFAOYSA-N
XLogP3.81
TPSA120.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[1-[4-(1H-indol-4-ylmethylcarbamoyl)anilino]-2-oxoethoxy]benzoic 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

N-(1H-indol-4-ylmethyl)-4-phenoxybenzamide
CID 171059896
2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoic acid
CID 22661330
methyl 3-benzamido-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]propanoate
CID 22661520
methyl 2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-phenylprop-2-enoate
CID 74062778
N-[2-(1H-indol-4-yl)ethyl]-4-[(2-naphthalen-1-yloxyacetyl)amino]benzamide
CID 171059897
N-(1H-indol-4-ylmethyl)propanamide
CID 176935116
4-benzamido-N-[[2-(difluoromethoxy)phenyl]methyl]benzamide
CID 24659050
CID 59918704
CID 59918704
3-(benzamidomethyl)-2-fluorobenzoic acid
CID 175493024
(2S)-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
CID 68819411
N-[(2,4-difluorophenyl)methyl]-1H-indole-4-carboxamide
CID 62227209
4-hydrazinyl-N-[(2-methoxyphenyl)methyl]benzamide
CID 62236486

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(1H-indol-4-ylmethylcarbamoyl)anilino]-2-oxoethoxy]benzoic acid?
The IUPAC name of 2-[1-[4-(1H-indol-4-ylmethylcarbamoyl)anilino]-2-oxoethoxy]benzoic acid (CID 175534859) is 2-[1-[4-(1H-indol-4-ylmethylcarbamoyl)anilino]-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 2-[1-[4-(1H-indol-4-ylmethylcarbamoyl)anilino]-2-oxoethoxy]benzoic acid?
The canonical SMILES for 2-[1-[4-(1H-indol-4-ylmethylcarbamoyl)anilino]-2-oxoethoxy]benzoic acid is O=CC(Nc1ccc(C(=O)NCc2cccc3[nH]ccc23)cc1)Oc1ccccc1C(=O)O.
What is the InChIKey of 2-[1-[4-(1H-indol-4-ylmethylcarbamoyl)anilino]-2-oxoethoxy]benzoic acid?
The InChIKey is XBYWMCAVXYEBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5/c29-15-23(33-22-7-2-1-5-20(22)25(31)32)28-18-10-8-16(9-11-18)24(30)27-14-17-4-3-6-21-19(17)12-13-26-21/h1-13,15,23,26,28H,14H2,(H,27,30)(H,31,32).
What are the key properties of 2-[1-[4-(1H-indol-4-ylmethylcarbamoyl)anilino]-2-oxoethoxy]benzoic acid?
2-[1-[4-(1H-indol-4-ylmethylcarbamoyl)anilino]-2-oxoethoxy]benzoic acid has a molecular weight of 443.46 g/mol, XLogP of 3.81, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(1H-indol-4-ylmethylcarbamoyl)anilino]-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 175534859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).