7-(5-carboxy-2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid

C29H22ClNO5 — CID 25144329

IUPAC7-(5-carboxy-2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
SMILESO=C(O)c1ccc(Cl)c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)c1
InChIInChI=1S/C29H22ClNO5/c30-24-14-13-18(28(32)33)16-23(24)22-10-4-9-20-21(27(29(34)35)31-26(20)22)11-5-15-36-25-12-3-7-17-6-1-2-8-19(17)25/h1-4,6-10,12-14,16,31H,5,11,15H2,(H,32,33)(H,34,35)
InChIKeyHUBJRUDJLHRPHI-UHFFFAOYSA-N
MW499.95 g/mol
LogP7.05
Rot. Bonds8

About 7-(5-carboxy-2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid

7-(5-carboxy-2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid (PubChem CID 25144329) has the molecular formula C29H22ClNO5 and a molecular weight of 499.95 g/mol. Its IUPAC name is 7-(5-carboxy-2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name7-(5-carboxy-2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
PubChem CID25144329
Molecular FormulaC29H22ClNO5
Molecular Weight499.95 g/mol
Exact Mass499.12
IUPAC Name7-(5-carboxy-2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
SMILESO=C(O)c1ccc(Cl)c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)c1
InChIInChI=1S/C29H22ClNO5/c30-24-14-13-18(28(32)33)16-23(24)22-10-4-9-20-21(27(29(34)35)31-26(20)22)11-5-15-36-25-12-3-7-17-6-1-2-8-19(17)25/h1-4,6-10,12-14,16,31H,5,11,15H2,(H,32,33)(H,34,35)
InChIKeyHUBJRUDJLHRPHI-UHFFFAOYSA-N
XLogP7.05
TPSA99.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.95
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 7-(5-carboxy-2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 7-(5-carboxy-2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid (CID 25144329) is 7-(5-carboxy-2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 7-(5-carboxy-2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 7-(5-carboxy-2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid is O=C(O)c1ccc(Cl)c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)c1.
What is the InChIKey of 7-(5-carboxy-2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?
The InChIKey is HUBJRUDJLHRPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClNO5/c30-24-14-13-18(28(32)33)16-23(24)22-10-4-9-20-21(27(29(34)35)31-26(20)22)11-5-15-36-25-12-3-7-17-6-1-2-8-19(17)25/h1-4,6-10,12-14,16,31H,5,11,15H2,(H,32,33)(H,34,35).
What are the key properties of 7-(5-carboxy-2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?
7-(5-carboxy-2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid has a molecular weight of 499.95 g/mol, XLogP of 7.05, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-carboxy-2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 25144329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).