1-[[5-[2-[2-(4-methylbenzoyl)pyrrol-1-yl]ethoxy]-1H-indole-2-carbonyl]amino]cyclopentane-1-carboxylic acid

C29H29N3O5 — CID 142822620

IUPAC1-[[5-[2-[2-(4-methylbenzoyl)pyrrol-1-yl]ethoxy]-1H-indole-2-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESCc1ccc(C(=O)c2cccn2CCOc2ccc3[nH]c(C(=O)NC4(C(=O)O)CCCC4)cc3c2)cc1
InChIInChI=1S/C29H29N3O5/c1-19-6-8-20(9-7-19)26(33)25-5-4-14-32(25)15-16-37-22-10-11-23-21(17-22)18-24(30-23)27(34)31-29(28(35)36)12-2-3-13-29/h4-11,14,17-18,30H,2-3,12-13,15-16H2,1H3,(H,31,34)(H,35,36)
InChIKeyWUDXQWNGWGEREQ-UHFFFAOYSA-N
MW499.57 g/mol
LogP4.72
Rot. Bonds9

About 1-[[5-[2-[2-(4-methylbenzoyl)pyrrol-1-yl]ethoxy]-1H-indole-2-carbonyl]amino]cyclopentane-1-carboxylic acid

1-[[5-[2-[2-(4-methylbenzoyl)pyrrol-1-yl]ethoxy]-1H-indole-2-carbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 142822620) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is 1-[[5-[2-[2-(4-methylbenzoyl)pyrrol-1-yl]ethoxy]-1H-indole-2-carbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[2-[2-(4-methylbenzoyl)pyrrol-1-yl]ethoxy]-1H-indole-2-carbonyl]amino]cyclopentane-1-carboxylic acid
PubChem CID142822620
Molecular FormulaC29H29N3O5
Molecular Weight499.57 g/mol
Exact Mass499.21
IUPAC Name1-[[5-[2-[2-(4-methylbenzoyl)pyrrol-1-yl]ethoxy]-1H-indole-2-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESCc1ccc(C(=O)c2cccn2CCOc2ccc3[nH]c(C(=O)NC4(C(=O)O)CCCC4)cc3c2)cc1
InChIInChI=1S/C29H29N3O5/c1-19-6-8-20(9-7-19)26(33)25-5-4-14-32(25)15-16-37-22-10-11-23-21(17-22)18-24(30-23)27(34)31-29(28(35)36)12-2-3-13-29/h4-11,14,17-18,30H,2-3,12-13,15-16H2,1H3,(H,31,34)(H,35,36)
InChIKeyWUDXQWNGWGEREQ-UHFFFAOYSA-N
XLogP4.72
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 114608926
N-(2-methyl-1H-indol-5-yl)-5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carboxamide;2-methyl-5-(2-pyrrolidin-1-ylethoxy)-1H-indole
CID 159741679
1-[(1-propylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 43639039
1-[[3-[2-[1-[2-(4-methylbenzoyl)pyrrol-1-yl]cyclopropyl]ethyl]benzoyl]amino]cyclopentane-1-carboxylic acid
CID 142822501
1-[(1-ethylpyrrole-2-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 43638907
1-[[3-(2-methoxyethoxy)benzoyl]amino]cycloheptane-1-carboxylic acid
CID 120538657
1-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 43341202
1-[3-(4-methylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid
CID 81157933
1-[(4-fluoro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119168017
5-[2-(1-methylpyrrolidin-2-yl)ethoxy]-N-propyl-1H-indole-2-carboxamide
CID 69282619
1-[4-(4-methylphenoxy)butanoylamino]cyclobutane-1-carboxylic acid
CID 81164001
1-[[3-[3-[2-[4-(trifluoromethyl)benzoyl]imidazol-1-yl]propoxy]benzoyl]amino]cyclopentane-1-carboxylic acid
CID 142822628

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[2-[2-(4-methylbenzoyl)pyrrol-1-yl]ethoxy]-1H-indole-2-carbonyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[5-[2-[2-(4-methylbenzoyl)pyrrol-1-yl]ethoxy]-1H-indole-2-carbonyl]amino]cyclopentane-1-carboxylic acid (CID 142822620) is 1-[[5-[2-[2-(4-methylbenzoyl)pyrrol-1-yl]ethoxy]-1H-indole-2-carbonyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-[2-[2-(4-methylbenzoyl)pyrrol-1-yl]ethoxy]-1H-indole-2-carbonyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[5-[2-[2-(4-methylbenzoyl)pyrrol-1-yl]ethoxy]-1H-indole-2-carbonyl]amino]cyclopentane-1-carboxylic acid is Cc1ccc(C(=O)c2cccn2CCOc2ccc3[nH]c(C(=O)NC4(C(=O)O)CCCC4)cc3c2)cc1.
What is the InChIKey of 1-[[5-[2-[2-(4-methylbenzoyl)pyrrol-1-yl]ethoxy]-1H-indole-2-carbonyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is WUDXQWNGWGEREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5/c1-19-6-8-20(9-7-19)26(33)25-5-4-14-32(25)15-16-37-22-10-11-23-21(17-22)18-24(30-23)27(34)31-29(28(35)36)12-2-3-13-29/h4-11,14,17-18,30H,2-3,12-13,15-16H2,1H3,(H,31,34)(H,35,36).
What are the key properties of 1-[[5-[2-[2-(4-methylbenzoyl)pyrrol-1-yl]ethoxy]-1H-indole-2-carbonyl]amino]cyclopentane-1-carboxylic acid?
1-[[5-[2-[2-(4-methylbenzoyl)pyrrol-1-yl]ethoxy]-1H-indole-2-carbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 499.57 g/mol, XLogP of 4.72, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[2-[2-(4-methylbenzoyl)pyrrol-1-yl]ethoxy]-1H-indole-2-carbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 142822620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).