3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-4,6-difluoro-1H-indole-2-carboxylic acid

C29H18ClF2N3O3 — CID 127043247

IUPAC3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-4,6-difluoro-1H-indole-2-carboxylic acid
SMILESO=C(/C=C/c1c(C(=O)O)[nH]c2cc(F)cc(F)c12)Nc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C29H18ClF2N3O3/c30-18-7-5-17-6-9-20(33-24(17)13-18)8-4-16-2-1-3-21(12-16)34-26(36)11-10-22-27-23(32)14-19(31)15-25(27)35-28(22)29(37)38/h1-15,35H,(H,34,36)(H,37,38)/b8-4+,11-10+
InChIKeyZIRKQJSGWMYLAN-IBYINHFXSA-N
MW529.93 g/mol
LogP7.17
Rot. Bonds6

About 3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-4,6-difluoro-1H-indole-2-carboxylic acid

3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-4,6-difluoro-1H-indole-2-carboxylic acid (PubChem CID 127043247) has the molecular formula C29H18ClF2N3O3 and a molecular weight of 529.93 g/mol. Its IUPAC name is 3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-4,6-difluoro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-4,6-difluoro-1H-indole-2-carboxylic acid
PubChem CID127043247
Molecular FormulaC29H18ClF2N3O3
Molecular Weight529.93 g/mol
Exact Mass529.10
IUPAC Name3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-4,6-difluoro-1H-indole-2-carboxylic acid
SMILESO=C(/C=C/c1c(C(=O)O)[nH]c2cc(F)cc(F)c12)Nc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C29H18ClF2N3O3/c30-18-7-5-17-6-9-20(33-24(17)13-18)8-4-16-2-1-3-21(12-16)34-26(36)11-10-22-27-23(32)14-19(31)15-25(27)35-28(22)29(37)38/h1-15,35H,(H,34,36)(H,37,38)/b8-4+,11-10+
InChIKeyZIRKQJSGWMYLAN-IBYINHFXSA-N
XLogP7.17
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.93
LogP ≤ 57.17
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]-4,6-difluoro-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]-4,6-difluoro-1H-indole-2-carboxylic acid (CID 127043247) is 3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-4,6-difluoro-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]-4,6-difluoro-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]-4,6-difluoro-1H-indole-2-carboxylic acid is O=C(/C=C/c1c(C(=O)O)[nH]c2cc(F)cc(F)c12)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]-4,6-difluoro-1H-indole-2-carboxylic acid?
The InChIKey is ZIRKQJSGWMYLAN-IBYINHFXSA-N. The full InChI is InChI=1S/C29H18ClF2N3O3/c30-18-7-5-17-6-9-20(33-24(17)13-18)8-4-16-2-1-3-21(12-16)34-26(36)11-10-22-27-23(32)14-19(31)15-25(27)35-28(22)29(37)38/h1-15,35H,(H,34,36)(H,37,38)/b8-4+,11-10+.
What are the key properties of 3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-4,6-difluoro-1H-indole-2-carboxylic acid?
3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-4,6-difluoro-1H-indole-2-carboxylic acid has a molecular weight of 529.93 g/mol, XLogP of 7.17, 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]-4,6-difluoro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 127043247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).