2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]butanoic acid

C24H25ClN2O5 — CID 130417859

IUPAC2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(OC)ccc4n3C)COC2)cc1
InChIInChI=1S/C24H25ClN2O5/c1-4-16(23(29)30)14-5-7-15(8-6-14)24(12-32-13-24)26-22(28)19-11-17-18(27(19)2)9-10-20(31-3)21(17)25/h5-11,16H,4,12-13H2,1-3H3,(H,26,28)(H,29,30)
InChIKeyGPPWVXPRUFMEAV-UHFFFAOYSA-N
MW456.93 g/mol
LogP4.07
Rot. Bonds7

About 2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]butanoic acid

2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]butanoic acid (PubChem CID 130417859) has the molecular formula C24H25ClN2O5 and a molecular weight of 456.93 g/mol. Its IUPAC name is 2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]butanoic acid.

Molecular Properties

Compound Name2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]butanoic acid
PubChem CID130417859
Molecular FormulaC24H25ClN2O5
Molecular Weight456.93 g/mol
Exact Mass456.15
IUPAC Name2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(OC)ccc4n3C)COC2)cc1
InChIInChI=1S/C24H25ClN2O5/c1-4-16(23(29)30)14-5-7-15(8-6-14)24(12-32-13-24)26-22(28)19-11-17-18(27(19)2)9-10-20(31-3)21(17)25/h5-11,16H,4,12-13H2,1-3H3,(H,26,28)(H,29,30)
InChIKeyGPPWVXPRUFMEAV-UHFFFAOYSA-N
XLogP4.07
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]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

2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-5-hydroxypentanoic acid
CID 130417857
2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-4-methylpentanoic acid
CID 130417854
2-[4-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]butanoic acid;prop-2-enyl 2-[4-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]butanoate
CID 159180969
2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]propanoic acid
CID 130418134
2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]pentanoic acid
CID 130418225
2-cyclobutyl-2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid
CID 130418278
2-[4-[3-[(4-chloro-5-iodo-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]pentanoic acid
CID 166762122
4-chloro-1-ethyl-5-methoxy-N-[3-[4-(1-oxopentan-2-yl)phenyl]oxetan-3-yl]indole-2-carboxamide
CID 166762146
2-cyclobutyl-2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid
CID 130418464
2-[4-[1-[[4-chloro-5-(hydroxymethyl)-1-methylindole-2-carbonyl]amino]cyclobutyl]phenyl]-2-cyclopentylacetic acid;2-[4-[1-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]-2-methylpropanoic acid;2-cyclopentyl-2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]acetic acid;2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]butanoic acid
CID 158464617
ethyl 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]-4-methoxybutanoate
CID 177063809
3-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-pyridin-3-ylpropanoic acid
CID 155538643

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]butanoic acid?
The IUPAC name of 2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]butanoic acid (CID 130417859) is 2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]butanoic acid.
What is the SMILES notation for 2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]butanoic acid?
The canonical SMILES for 2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]butanoic acid is CCC(C(=O)O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(OC)ccc4n3C)COC2)cc1.
What is the InChIKey of 2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]butanoic acid?
The InChIKey is GPPWVXPRUFMEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O5/c1-4-16(23(29)30)14-5-7-15(8-6-14)24(12-32-13-24)26-22(28)19-11-17-18(27(19)2)9-10-20(31-3)21(17)25/h5-11,16H,4,12-13H2,1-3H3,(H,26,28)(H,29,30).
What are the key properties of 2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]butanoic acid?
2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]butanoic acid has a molecular weight of 456.93 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]butanoic acid is sourced from PubChem (CID 130417859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).