4,6-dichloro-3-[(E)-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid

C18H10Cl2F2N2O3 — CID 10669300

IUPAC4,6-dichloro-3-[(E)-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
SMILESO=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)Nc1ccc(F)cc1F
InChIInChI=1S/C18H10Cl2F2N2O3/c19-8-5-11(20)16-10(17(18(26)27)24-14(16)6-8)2-4-15(25)23-13-3-1-9(21)7-12(13)22/h1-7,24H,(H,23,25)(H,26,27)/b4-2+
InChIKeyGGFGLRLJUIGKJY-DUXPYHPUSA-N
MW411.19 g/mol
LogP5.10
Rot. Bonds4

About 4,6-dichloro-3-[(E)-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid

4,6-dichloro-3-[(E)-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid (PubChem CID 10669300) has the molecular formula C18H10Cl2F2N2O3 and a molecular weight of 411.19 g/mol. Its IUPAC name is 4,6-dichloro-3-[(E)-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4,6-dichloro-3-[(E)-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
PubChem CID10669300
Molecular FormulaC18H10Cl2F2N2O3
Molecular Weight411.19 g/mol
Exact Mass410.00
IUPAC Name4,6-dichloro-3-[(E)-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
SMILESO=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)Nc1ccc(F)cc1F
InChIInChI=1S/C18H10Cl2F2N2O3/c19-8-5-11(20)16-10(17(18(26)27)24-14(16)6-8)2-4-15(25)23-13-3-1-9(21)7-12(13)22/h1-7,24H,(H,23,25)(H,26,27)/b4-2+
InChIKeyGGFGLRLJUIGKJY-DUXPYHPUSA-N
XLogP5.10
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.19
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,6-dichloro-3-[3-(2-nitroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
CID 54549086
3-(4,6-dichloro-1H-indol-3-yl)-N-(2,4-difluorophenyl)prop-2-enamide
CID 174363440
3-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid
CID 10527732
4,6-dichloro-3-[(E)-3-(3-(111C)methoxyanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
CID 11732198
3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid
CID 10691730
sodium 3-[(Z)-3-anilino-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 23696923
3-(4,6-dichloro-1H-indol-3-yl)-N-(2,4-difluorophenyl)prop-2-enamide;ethyl formate
CID 174363439
4,6-dichloro-3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
CID 127043049
dilithium bis(4,6-dichloro-3-[(E)-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]-1H-indole-2-carboxylate)
CID 67842089
3-[(E)-2-carboxyethenyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 172638003
3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 172638011
(E)-N-(2,4-difluorophenyl)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide
CID 110426751

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-3-[(E)-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 4,6-dichloro-3-[(E)-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid (CID 10669300) is 4,6-dichloro-3-[(E)-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4,6-dichloro-3-[(E)-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 4,6-dichloro-3-[(E)-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid is O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)Nc1ccc(F)cc1F.
What is the InChIKey of 4,6-dichloro-3-[(E)-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid?
The InChIKey is GGFGLRLJUIGKJY-DUXPYHPUSA-N. The full InChI is InChI=1S/C18H10Cl2F2N2O3/c19-8-5-11(20)16-10(17(18(26)27)24-14(16)6-8)2-4-15(25)23-13-3-1-9(21)7-12(13)22/h1-7,24H,(H,23,25)(H,26,27)/b4-2+.
What are the key properties of 4,6-dichloro-3-[(E)-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid?
4,6-dichloro-3-[(E)-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid has a molecular weight of 411.19 g/mol, XLogP of 5.10, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-3-[(E)-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 10669300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).