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

C19H14Cl2N4O4 — CID 10527732

IUPAC3-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid
SMILESNC(=O)Nc1ccc(NC(=O)/C=C/c2c(C(=O)O)[nH]c3cc(Cl)cc(Cl)c23)cc1
InChIInChI=1S/C19H14Cl2N4O4/c20-9-7-13(21)16-12(17(18(27)28)25-14(16)8-9)5-6-15(26)23-10-1-3-11(4-2-10)24-19(22)29/h1-8,25H,(H,23,26)(H,27,28)(H3,22,24,29)/b6-5+
InChIKeyGNYILBXSHNUBSS-AATRIKPKSA-N
MW433.25 g/mol
LogP4.32
Rot. Bonds5

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

3-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid (PubChem CID 10527732) has the molecular formula C19H14Cl2N4O4 and a molecular weight of 433.25 g/mol. Its IUPAC name is 3-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid
PubChem CID10527732
Molecular FormulaC19H14Cl2N4O4
Molecular Weight433.25 g/mol
Exact Mass432.04
IUPAC Name3-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid
SMILESNC(=O)Nc1ccc(NC(=O)/C=C/c2c(C(=O)O)[nH]c3cc(Cl)cc(Cl)c23)cc1
InChIInChI=1S/C19H14Cl2N4O4/c20-9-7-13(21)16-12(17(18(27)28)25-14(16)8-9)5-6-15(26)23-10-1-3-11(4-2-10)24-19(22)29/h1-8,25H,(H,23,26)(H,27,28)(H3,22,24,29)/b6-5+
InChIKeyGNYILBXSHNUBSS-AATRIKPKSA-N
XLogP4.32
TPSA137.31 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.25
LogP ≤ 54.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid with MolForge

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Related Compounds

sodium 3-[(Z)-3-anilino-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 23696923
4,6-dichloro-3-[(E)-3-(3-(111C)methoxyanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
CID 11732198
sodium 3-[(E)-3-[4-[(1S)-1-(carbamoylamino)ethyl]anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 23679844
4,6-dichloro-3-[(E)-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
CID 10669300
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
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
4,6-dichloro-3-[(E)-3-oxo-5-phenylpent-1-enyl]-1H-indole-2-carboxylic acid
CID 145316475
(E)-3-(4,6-dichloro-2-formyl-1H-indol-3-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 173362074
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

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid (CID 10527732) is 3-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid is NC(=O)Nc1ccc(NC(=O)/C=C/c2c(C(=O)O)[nH]c3cc(Cl)cc(Cl)c23)cc1.
What is the InChIKey of 3-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid?
The InChIKey is GNYILBXSHNUBSS-AATRIKPKSA-N. The full InChI is InChI=1S/C19H14Cl2N4O4/c20-9-7-13(21)16-12(17(18(27)28)25-14(16)8-9)5-6-15(26)23-10-1-3-11(4-2-10)24-19(22)29/h1-8,25H,(H,23,26)(H,27,28)(H3,22,24,29)/b6-5+.
What are the key properties of 3-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid?
3-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid has a molecular weight of 433.25 g/mol, XLogP of 4.32, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 10527732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).