3-[(E)-2-carboxyethenyl]-4,6-dichloro-1H-indole-2-carboxylate

C12H6Cl2NO4- — CID 172638003

IUPAC3-[(E)-2-carboxyethenyl]-4,6-dichloro-1H-indole-2-carboxylate
SMILESO=C(O)/C=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12
InChIInChI=1S/C12H7Cl2NO4/c13-5-3-7(14)10-6(1-2-9(16)17)11(12(18)19)15-8(10)4-5/h1-4,15H,(H,16,17)(H,18,19)/p-1/b2-1+
InChIKeyDUTADUJHYPRQPG-OWOJBTEDSA-M
MW299.09 g/mol
LogP1.94
Rot. Bonds3

About 3-[(E)-2-carboxyethenyl]-4,6-dichloro-1H-indole-2-carboxylate

3-[(E)-2-carboxyethenyl]-4,6-dichloro-1H-indole-2-carboxylate (PubChem CID 172638003) has the molecular formula C12H6Cl2NO4- and a molecular weight of 299.09 g/mol. Its IUPAC name is 3-[(E)-2-carboxyethenyl]-4,6-dichloro-1H-indole-2-carboxylate.

Molecular Properties

Compound Name3-[(E)-2-carboxyethenyl]-4,6-dichloro-1H-indole-2-carboxylate
PubChem CID172638003
Molecular FormulaC12H6Cl2NO4-
Molecular Weight299.09 g/mol
Exact Mass297.97
IUPAC Name3-[(E)-2-carboxyethenyl]-4,6-dichloro-1H-indole-2-carboxylate
SMILESO=C(O)/C=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12
InChIInChI=1S/C12H7Cl2NO4/c13-5-3-7(14)10-6(1-2-9(16)17)11(12(18)19)15-8(10)4-5/h1-4,15H,(H,16,17)(H,18,19)/p-1/b2-1+
InChIKeyDUTADUJHYPRQPG-OWOJBTEDSA-M
XLogP1.94
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.09
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-carboxylate
CID 172638011
3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid
CID 53401090
dilithium bis(4,6-dichloro-3-[(E)-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]-1H-indole-2-carboxylate)
CID 67842089
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-oxo-5-phenylpent-1-enyl]-1H-indole-2-carboxylic acid
CID 145316475
3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid
CID 10691730
3-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid
CID 10527732
4,6-dichloro-3-[3-(2-nitroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
CID 54549086
4,6-dichloro-3-[(E)-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
CID 10669300
(E)-3-(2,4,6-trichloro-1-methylindol-3-yl)prop-2-enoic acid
CID 82269588
4,6-dichloro-3-[(E)-3-(3-(111C)methoxyanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
CID 11732198

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-carboxyethenyl]-4,6-dichloro-1H-indole-2-carboxylate?
The IUPAC name of 3-[(E)-2-carboxyethenyl]-4,6-dichloro-1H-indole-2-carboxylate (CID 172638003) is 3-[(E)-2-carboxyethenyl]-4,6-dichloro-1H-indole-2-carboxylate.
What is the SMILES notation for 3-[(E)-2-carboxyethenyl]-4,6-dichloro-1H-indole-2-carboxylate?
The canonical SMILES for 3-[(E)-2-carboxyethenyl]-4,6-dichloro-1H-indole-2-carboxylate is O=C(O)/C=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12.
What is the InChIKey of 3-[(E)-2-carboxyethenyl]-4,6-dichloro-1H-indole-2-carboxylate?
The InChIKey is DUTADUJHYPRQPG-OWOJBTEDSA-M. The full InChI is InChI=1S/C12H7Cl2NO4/c13-5-3-7(14)10-6(1-2-9(16)17)11(12(18)19)15-8(10)4-5/h1-4,15H,(H,16,17)(H,18,19)/p-1/b2-1+.
What are the key properties of 3-[(E)-2-carboxyethenyl]-4,6-dichloro-1H-indole-2-carboxylate?
3-[(E)-2-carboxyethenyl]-4,6-dichloro-1H-indole-2-carboxylate has a molecular weight of 299.09 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-carboxyethenyl]-4,6-dichloro-1H-indole-2-carboxylate is sourced from PubChem (CID 172638003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).