3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid

C29H20ClN3O3 — CID 127043050

IUPAC3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
SMILESO=C(/C=C/c1c(C(=O)O)[nH]c2ccccc12)Nc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C29H20ClN3O3/c30-20-11-9-19-10-13-21(31-26(19)17-20)12-8-18-4-3-5-22(16-18)32-27(34)15-14-24-23-6-1-2-7-25(23)33-28(24)29(35)36/h1-17,33H,(H,32,34)(H,35,36)/b12-8+,15-14+
InChIKeyIDMBBLNHFYTANN-CCQVQAEASA-N
MW493.95 g/mol
LogP6.89
Rot. Bonds6

About 3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid

3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid (PubChem CID 127043050) has the molecular formula C29H20ClN3O3 and a molecular weight of 493.95 g/mol. Its IUPAC name is 3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
PubChem CID127043050
Molecular FormulaC29H20ClN3O3
Molecular Weight493.95 g/mol
Exact Mass493.12
IUPAC Name3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
SMILESO=C(/C=C/c1c(C(=O)O)[nH]c2ccccc12)Nc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C29H20ClN3O3/c30-20-11-9-19-10-13-21(31-26(19)17-20)12-8-18-4-3-5-22(16-18)32-27(34)15-14-24-23-6-1-2-7-25(23)33-28(24)29(35)36/h1-17,33H,(H,32,34)(H,35,36)/b12-8+,15-14+
InChIKeyIDMBBLNHFYTANN-CCQVQAEASA-N
XLogP6.89
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.95
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid (CID 127043050) is 3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid is O=C(/C=C/c1c(C(=O)O)[nH]c2ccccc12)Nc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.
What is the InChIKey of 3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid?
The InChIKey is IDMBBLNHFYTANN-CCQVQAEASA-N. The full InChI is InChI=1S/C29H20ClN3O3/c30-20-11-9-19-10-13-21(31-26(19)17-20)12-8-18-4-3-5-22(16-18)32-27(34)15-14-24-23-6-1-2-7-25(23)33-28(24)29(35)36/h1-17,33H,(H,32,34)(H,35,36)/b12-8+,15-14+.
What are the key properties of 3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid?
3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid has a molecular weight of 493.95 g/mol, XLogP of 6.89, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 127043050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).