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

C29H19Cl2N3O3 — CID 127043241

IUPAC5-chloro-3-[(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]c2ccc(Cl)cc12)Nc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C29H19Cl2N3O3/c30-19-8-12-25-24(15-19)23(28(34-25)29(36)37)11-13-27(35)33-22-3-1-2-17(14-22)4-9-21-10-6-18-5-7-20(31)16-26(18)32-21/h1-16,34H,(H,33,35)(H,36,37)/b9-4+,13-11+
InChIKeyNNGUADDTNRXMDU-VFBBEJETSA-N
MW528.40 g/mol
LogP7.54
Rot. Bonds6

About 5-chloro-3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid

5-chloro-3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid (PubChem CID 127043241) has the molecular formula C29H19Cl2N3O3 and a molecular weight of 528.40 g/mol. Its IUPAC name is 5-chloro-3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
PubChem CID127043241
Molecular FormulaC29H19Cl2N3O3
Molecular Weight528.40 g/mol
Exact Mass527.08
IUPAC Name5-chloro-3-[(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]c2ccc(Cl)cc12)Nc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C29H19Cl2N3O3/c30-19-8-12-25-24(15-19)23(28(34-25)29(36)37)11-13-27(35)33-22-3-1-2-17(14-22)4-9-21-10-6-18-5-7-20(31)16-26(18)32-21/h1-16,34H,(H,33,35)(H,36,37)/b9-4+,13-11+
InChIKeyNNGUADDTNRXMDU-VFBBEJETSA-N
XLogP7.54
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.40
LogP ≤ 57.54
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 5-chloro-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 5-chloro-3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid (CID 127043241) is 5-chloro-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 5-chloro-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 5-chloro-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]c2ccc(Cl)cc12)Nc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.
What is the InChIKey of 5-chloro-3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid?
The InChIKey is NNGUADDTNRXMDU-VFBBEJETSA-N. The full InChI is InChI=1S/C29H19Cl2N3O3/c30-19-8-12-25-24(15-19)23(28(34-25)29(36)37)11-13-27(35)33-22-3-1-2-17(14-22)4-9-21-10-6-18-5-7-20(31)16-26(18)32-21/h1-16,34H,(H,33,35)(H,36,37)/b9-4+,13-11+.
What are the key properties of 5-chloro-3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid?
5-chloro-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 528.40 g/mol, XLogP of 7.54, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-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 127043241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).