5-[2-[(2-carboxybenzoyl)amino]ethoxy]-3-[2-[(2-carboxybenzoyl)amino]ethyl]-1H-indole-2-carboxylic acid

C29H25N3O9 — CID 15140322

IUPAC5-[2-[(2-carboxybenzoyl)amino]ethoxy]-3-[2-[(2-carboxybenzoyl)amino]ethyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1ccccc1C(=O)NCCOc1ccc2[nH]c(C(=O)O)c(CCNC(=O)c3ccccc3C(=O)O)c2c1
InChIInChI=1S/C29H25N3O9/c33-25(18-5-1-3-7-20(18)27(35)36)30-12-11-17-22-15-16(9-10-23(22)32-24(17)29(39)40)41-14-13-31-26(34)19-6-2-4-8-21(19)28(37)38/h1-10,15,32H,11-14H2,(H,30,33)(H,31,34)(H,35,36)(H,37,38)(H,39,40)
InChIKeyQGBCNBHXNFRDOH-UHFFFAOYSA-N
MW559.53 g/mol
LogP3.04
Rot. Bonds12

About 5-[2-[(2-carboxybenzoyl)amino]ethoxy]-3-[2-[(2-carboxybenzoyl)amino]ethyl]-1H-indole-2-carboxylic acid

5-[2-[(2-carboxybenzoyl)amino]ethoxy]-3-[2-[(2-carboxybenzoyl)amino]ethyl]-1H-indole-2-carboxylic acid (PubChem CID 15140322) has the molecular formula C29H25N3O9 and a molecular weight of 559.53 g/mol. Its IUPAC name is 5-[2-[(2-carboxybenzoyl)amino]ethoxy]-3-[2-[(2-carboxybenzoyl)amino]ethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[(2-carboxybenzoyl)amino]ethoxy]-3-[2-[(2-carboxybenzoyl)amino]ethyl]-1H-indole-2-carboxylic acid
PubChem CID15140322
Molecular FormulaC29H25N3O9
Molecular Weight559.53 g/mol
Exact Mass559.16
IUPAC Name5-[2-[(2-carboxybenzoyl)amino]ethoxy]-3-[2-[(2-carboxybenzoyl)amino]ethyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1ccccc1C(=O)NCCOc1ccc2[nH]c(C(=O)O)c(CCNC(=O)c3ccccc3C(=O)O)c2c1
InChIInChI=1S/C29H25N3O9/c33-25(18-5-1-3-7-20(18)27(35)36)30-12-11-17-22-15-16(9-10-23(22)32-24(17)29(39)40)41-14-13-31-26(34)19-6-2-4-8-21(19)28(37)38/h1-10,15,32H,11-14H2,(H,30,33)(H,31,34)(H,35,36)(H,37,38)(H,39,40)
InChIKeyQGBCNBHXNFRDOH-UHFFFAOYSA-N
XLogP3.04
TPSA195.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.53
LogP ≤ 53.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]benzamide
CID 113086116
N-[2-(2-acetyl-5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 15382326
3-[2-(1,3-benzodioxol-5-yl)ethyl]-5-phenylmethoxy-1H-indole-2-carboxylic acid
CID 174324052
3-(3-aminopropyl)-5-(2-phenylethylcarbamoyl)-1H-indole-2-carboxylic acid
CID 58172028
2-[6-[(2-carboxybenzoyl)amino]hexylcarbamoyl]benzoic acid
CID 3829688
3-(3-quinolin-6-yloxypropyl)-1H-indole-2-carboxylic acid
CID 71545646
2-trimethylsilylethyl N-[2-[2-(hydroxymethyl)-5-phenylmethoxy-1H-indol-3-yl]ethyl]carbamate
CID 140751815
2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]-N-(2-phenoxyethyl)benzamide
CID 26549583
N-(2-phenoxyethyl)-1H-indole-3-carboxamide
CID 17447492
3-[2-(ethylcarbamoylamino)ethyl]-5-methoxy-N-methyl-1H-indole-2-carboxamide
CID 118071542
3-bromo-N-[2-(3-fluorophenoxy)ethyl]-1H-indole-2-carboxamide
CID 55818324
N-[2-(4-amino-3-methylphenoxy)ethyl]-2-methylbenzamide
CID 39384704

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-carboxybenzoyl)amino]ethoxy]-3-[2-[(2-carboxybenzoyl)amino]ethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[2-[(2-carboxybenzoyl)amino]ethoxy]-3-[2-[(2-carboxybenzoyl)amino]ethyl]-1H-indole-2-carboxylic acid (CID 15140322) is 5-[2-[(2-carboxybenzoyl)amino]ethoxy]-3-[2-[(2-carboxybenzoyl)amino]ethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[2-[(2-carboxybenzoyl)amino]ethoxy]-3-[2-[(2-carboxybenzoyl)amino]ethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[2-[(2-carboxybenzoyl)amino]ethoxy]-3-[2-[(2-carboxybenzoyl)amino]ethyl]-1H-indole-2-carboxylic acid is O=C(O)c1ccccc1C(=O)NCCOc1ccc2[nH]c(C(=O)O)c(CCNC(=O)c3ccccc3C(=O)O)c2c1.
What is the InChIKey of 5-[2-[(2-carboxybenzoyl)amino]ethoxy]-3-[2-[(2-carboxybenzoyl)amino]ethyl]-1H-indole-2-carboxylic acid?
The InChIKey is QGBCNBHXNFRDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O9/c33-25(18-5-1-3-7-20(18)27(35)36)30-12-11-17-22-15-16(9-10-23(22)32-24(17)29(39)40)41-14-13-31-26(34)19-6-2-4-8-21(19)28(37)38/h1-10,15,32H,11-14H2,(H,30,33)(H,31,34)(H,35,36)(H,37,38)(H,39,40).
What are the key properties of 5-[2-[(2-carboxybenzoyl)amino]ethoxy]-3-[2-[(2-carboxybenzoyl)amino]ethyl]-1H-indole-2-carboxylic acid?
5-[2-[(2-carboxybenzoyl)amino]ethoxy]-3-[2-[(2-carboxybenzoyl)amino]ethyl]-1H-indole-2-carboxylic acid has a molecular weight of 559.53 g/mol, XLogP of 3.04, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-carboxybenzoyl)amino]ethoxy]-3-[2-[(2-carboxybenzoyl)amino]ethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 15140322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).