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

C18H11Cl2N3O5 — CID 54549086

IUPAC4,6-dichloro-3-[3-(2-nitroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
SMILESO=C(C=Cc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H11Cl2N3O5/c19-9-7-11(20)16-10(17(18(25)26)22-13(16)8-9)5-6-15(24)21-12-3-1-2-4-14(12)23(27)28/h1-8,22H,(H,21,24)(H,25,26)
InChIKeyZIQJQHZHAGWXCU-UHFFFAOYSA-N
MW420.21 g/mol
LogP4.73
Rot. Bonds5

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

4,6-dichloro-3-[3-(2-nitroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid (PubChem CID 54549086) has the molecular formula C18H11Cl2N3O5 and a molecular weight of 420.21 g/mol. Its IUPAC name is 4,6-dichloro-3-[3-(2-nitroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4,6-dichloro-3-[3-(2-nitroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
PubChem CID54549086
Molecular FormulaC18H11Cl2N3O5
Molecular Weight420.21 g/mol
Exact Mass419.01
IUPAC Name4,6-dichloro-3-[3-(2-nitroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
SMILESO=C(C=Cc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H11Cl2N3O5/c19-9-7-11(20)16-10(17(18(25)26)22-13(16)8-9)5-6-15(24)21-12-3-1-2-4-14(12)23(27)28/h1-8,22H,(H,21,24)(H,25,26)
InChIKeyZIQJQHZHAGWXCU-UHFFFAOYSA-N
XLogP4.73
TPSA125.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.21
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,6-dichloro-3-[(E)-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
CID 10669300
3-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid
CID 10527732
(Z)-3-(2,6-dichlorophenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 92909271
sodium 3-[(Z)-3-anilino-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 23696923
3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid
CID 10691730
dilithium bis(4,6-dichloro-3-[(E)-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]-1H-indole-2-carboxylate)
CID 67842089
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-carboxylate
CID 172638011
3-[(E)-2-carboxyethenyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 172638003
4-chloro-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292089
(E)-3-(4-fluorophenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 5348458
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

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-3-[3-(2-nitroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 4,6-dichloro-3-[3-(2-nitroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid (CID 54549086) is 4,6-dichloro-3-[3-(2-nitroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4,6-dichloro-3-[3-(2-nitroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 4,6-dichloro-3-[3-(2-nitroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid is O=C(C=Cc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 4,6-dichloro-3-[3-(2-nitroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid?
The InChIKey is ZIQJQHZHAGWXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2N3O5/c19-9-7-11(20)16-10(17(18(25)26)22-13(16)8-9)5-6-15(24)21-12-3-1-2-4-14(12)23(27)28/h1-8,22H,(H,21,24)(H,25,26).
What are the key properties of 4,6-dichloro-3-[3-(2-nitroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid?
4,6-dichloro-3-[3-(2-nitroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid has a molecular weight of 420.21 g/mol, XLogP of 4.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-3-[3-(2-nitroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 54549086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).