7-(4-carboxy-2-methylphenyl)-3-[3-(2-cyanoquinolin-8-yl)oxypropyl]-1H-indole-2-carboxylic acid

C30H23N3O5 — CID 68940132

IUPAC7-(4-carboxy-2-methylphenyl)-3-[3-(2-cyanoquinolin-8-yl)oxypropyl]-1H-indole-2-carboxylic acid
SMILESCc1cc(C(=O)O)ccc1-c1cccc2c(CCCOc3cccc4ccc(C#N)nc34)c(C(=O)O)[nH]c12
InChIInChI=1S/C30H23N3O5/c1-17-15-19(29(34)35)11-13-21(17)22-6-3-7-23-24(28(30(36)37)33-27(22)23)8-4-14-38-25-9-2-5-18-10-12-20(16-31)32-26(18)25/h2-3,5-7,9-13,15,33H,4,8,14H2,1H3,(H,34,35)(H,36,37)
InChIKeyMKASWCULYJUGON-UHFFFAOYSA-N
MW505.53 g/mol
LogP5.97
Rot. Bonds8

About 7-(4-carboxy-2-methylphenyl)-3-[3-(2-cyanoquinolin-8-yl)oxypropyl]-1H-indole-2-carboxylic acid

7-(4-carboxy-2-methylphenyl)-3-[3-(2-cyanoquinolin-8-yl)oxypropyl]-1H-indole-2-carboxylic acid (PubChem CID 68940132) has the molecular formula C30H23N3O5 and a molecular weight of 505.53 g/mol. Its IUPAC name is 7-(4-carboxy-2-methylphenyl)-3-[3-(2-cyanoquinolin-8-yl)oxypropyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name7-(4-carboxy-2-methylphenyl)-3-[3-(2-cyanoquinolin-8-yl)oxypropyl]-1H-indole-2-carboxylic acid
PubChem CID68940132
Molecular FormulaC30H23N3O5
Molecular Weight505.53 g/mol
Exact Mass505.16
IUPAC Name7-(4-carboxy-2-methylphenyl)-3-[3-(2-cyanoquinolin-8-yl)oxypropyl]-1H-indole-2-carboxylic acid
SMILESCc1cc(C(=O)O)ccc1-c1cccc2c(CCCOc3cccc4ccc(C#N)nc34)c(C(=O)O)[nH]c12
InChIInChI=1S/C30H23N3O5/c1-17-15-19(29(34)35)11-13-21(17)22-6-3-7-23-24(28(30(36)37)33-27(22)23)8-4-14-38-25-9-2-5-18-10-12-20(16-31)32-26(18)25/h2-3,5-7,9-13,15,33H,4,8,14H2,1H3,(H,34,35)(H,36,37)
InChIKeyMKASWCULYJUGON-UHFFFAOYSA-N
XLogP5.97
TPSA136.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.53
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(4-carboxy-2-methylphenyl)-3-[3-(2-cyanoquinolin-8-yl)oxypropyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 7-(4-carboxy-2-methylphenyl)-3-[3-(2-cyanoquinolin-8-yl)oxypropyl]-1H-indole-2-carboxylic acid (CID 68940132) is 7-(4-carboxy-2-methylphenyl)-3-[3-(2-cyanoquinolin-8-yl)oxypropyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 7-(4-carboxy-2-methylphenyl)-3-[3-(2-cyanoquinolin-8-yl)oxypropyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 7-(4-carboxy-2-methylphenyl)-3-[3-(2-cyanoquinolin-8-yl)oxypropyl]-1H-indole-2-carboxylic acid is Cc1cc(C(=O)O)ccc1-c1cccc2c(CCCOc3cccc4ccc(C#N)nc34)c(C(=O)O)[nH]c12.
What is the InChIKey of 7-(4-carboxy-2-methylphenyl)-3-[3-(2-cyanoquinolin-8-yl)oxypropyl]-1H-indole-2-carboxylic acid?
The InChIKey is MKASWCULYJUGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O5/c1-17-15-19(29(34)35)11-13-21(17)22-6-3-7-23-24(28(30(36)37)33-27(22)23)8-4-14-38-25-9-2-5-18-10-12-20(16-31)32-26(18)25/h2-3,5-7,9-13,15,33H,4,8,14H2,1H3,(H,34,35)(H,36,37).
What are the key properties of 7-(4-carboxy-2-methylphenyl)-3-[3-(2-cyanoquinolin-8-yl)oxypropyl]-1H-indole-2-carboxylic acid?
7-(4-carboxy-2-methylphenyl)-3-[3-(2-cyanoquinolin-8-yl)oxypropyl]-1H-indole-2-carboxylic acid has a molecular weight of 505.53 g/mol, XLogP of 5.97, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-carboxy-2-methylphenyl)-3-[3-(2-cyanoquinolin-8-yl)oxypropyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 68940132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).