4,6-dichloro-3-[(E)-3-(3-(111C)methoxyanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid

C19H14Cl2N2O4 — CID 11732198

IUPAC4,6-dichloro-3-[(E)-3-(3-(111C)methoxyanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
SMILES[11CH3]Oc1cccc(NC(=O)/C=C/c2c(C(=O)O)[nH]c3cc(Cl)cc(Cl)c23)c1
InChIInChI=1S/C19H14Cl2N2O4/c1-27-12-4-2-3-11(9-12)22-16(24)6-5-13-17-14(21)7-10(20)8-15(17)23-18(13)19(25)26/h2-9,23H,1H3,(H,22,24)(H,25,26)/b6-5+/i1-1
InChIKeyHVIZCUHMEYYJNN-NWGPLYLZSA-N
MW404.24 g/mol
LogP4.83
Rot. Bonds5

About 4,6-dichloro-3-[(E)-3-(3-(111C)methoxyanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid

4,6-dichloro-3-[(E)-3-(3-(111C)methoxyanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid (PubChem CID 11732198) has the molecular formula C19H14Cl2N2O4 and a molecular weight of 404.24 g/mol. Its IUPAC name is 4,6-dichloro-3-[(E)-3-(3-(111C)methoxyanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4,6-dichloro-3-[(E)-3-(3-(111C)methoxyanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
PubChem CID11732198
Molecular FormulaC19H14Cl2N2O4
Molecular Weight404.24 g/mol
Exact Mass403.04
IUPAC Name4,6-dichloro-3-[(E)-3-(3-(111C)methoxyanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
SMILES[11CH3]Oc1cccc(NC(=O)/C=C/c2c(C(=O)O)[nH]c3cc(Cl)cc(Cl)c23)c1
InChIInChI=1S/C19H14Cl2N2O4/c1-27-12-4-2-3-11(9-12)22-16(24)6-5-13-17-14(21)7-10(20)8-15(17)23-18(13)19(25)26/h2-9,23H,1H3,(H,22,24)(H,25,26)/b6-5+/i1-1
InChIKeyHVIZCUHMEYYJNN-NWGPLYLZSA-N
XLogP4.83
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.24
LogP ≤ 54.83
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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Related Compounds

3-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid
CID 10527732
sodium 3-[(Z)-3-anilino-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 23696923
4,6-dichloro-3-[(E)-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
CID 10669300
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
(E)-3-(4,6-dichloro-2-formyl-1H-indol-3-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 173362074
3-(2,4-dichlorophenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 868727
3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid
CID 10691730
4,6-dichloro-3-[3-(2-nitroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
CID 54549086
ethyl 4,6-dichloro-3-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate
CID 10673463
(E)-3-[4-(difluoromethoxy)phenyl]-N-(3-methoxyphenyl)prop-2-enamide
CID 2654528
sodium 3-[(E)-3-[4-[(1S)-1-(carbamoylamino)ethyl]anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 23679844
N-(3-methoxyphenyl)-3-phenoxyprop-2-enamide
CID 69127158

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-3-[(E)-3-(3-(111C)methoxyanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 4,6-dichloro-3-[(E)-3-(3-(111C)methoxyanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid (CID 11732198) is 4,6-dichloro-3-[(E)-3-(3-(111C)methoxyanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4,6-dichloro-3-[(E)-3-(3-(111C)methoxyanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 4,6-dichloro-3-[(E)-3-(3-(111C)methoxyanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid is [11CH3]Oc1cccc(NC(=O)/C=C/c2c(C(=O)O)[nH]c3cc(Cl)cc(Cl)c23)c1.
What is the InChIKey of 4,6-dichloro-3-[(E)-3-(3-(111C)methoxyanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid?
The InChIKey is HVIZCUHMEYYJNN-NWGPLYLZSA-N. The full InChI is InChI=1S/C19H14Cl2N2O4/c1-27-12-4-2-3-11(9-12)22-16(24)6-5-13-17-14(21)7-10(20)8-15(17)23-18(13)19(25)26/h2-9,23H,1H3,(H,22,24)(H,25,26)/b6-5+/i1-1.
What are the key properties of 4,6-dichloro-3-[(E)-3-(3-(111C)methoxyanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid?
4,6-dichloro-3-[(E)-3-(3-(111C)methoxyanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid has a molecular weight of 404.24 g/mol, XLogP of 4.83, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-3-[(E)-3-(3-(111C)methoxyanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 11732198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).