3-(2-carboxy-2-phenylethenyl)-4,6-dichloro-1H-indole-2-carboxylic acid

C18H11Cl2NO4 — CID 4023

IUPAC3-(2-carboxy-2-phenylethenyl)-4,6-dichloro-1H-indole-2-carboxylic acid
SMILESO=C(O)C(=Cc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccccc1
InChIInChI=1S/C18H11Cl2NO4/c19-10-6-13(20)15-12(16(18(24)25)21-14(15)7-10)8-11(17(22)23)9-4-2-1-3-5-9/h1-8,21H,(H,22,23)(H,24,25)
InChIKeyLPWVUDLZUVBQGP-UHFFFAOYSA-N
MW376.20 g/mol
LogP4.80
Rot. Bonds4

About 3-(2-carboxy-2-phenylethenyl)-4,6-dichloro-1H-indole-2-carboxylic acid

3-(2-carboxy-2-phenylethenyl)-4,6-dichloro-1H-indole-2-carboxylic acid (PubChem CID 4023) has the molecular formula C18H11Cl2NO4 and a molecular weight of 376.20 g/mol. Its IUPAC name is 3-(2-carboxy-2-phenylethenyl)-4,6-dichloro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-carboxy-2-phenylethenyl)-4,6-dichloro-1H-indole-2-carboxylic acid
PubChem CID4023
Molecular FormulaC18H11Cl2NO4
Molecular Weight376.20 g/mol
Exact Mass375.01
IUPAC Name3-(2-carboxy-2-phenylethenyl)-4,6-dichloro-1H-indole-2-carboxylic acid
SMILESO=C(O)C(=Cc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccccc1
InChIInChI=1S/C18H11Cl2NO4/c19-10-6-13(20)15-12(16(18(24)25)21-14(15)7-10)8-11(17(22)23)9-4-2-1-3-5-9/h1-8,21H,(H,22,23)(H,24,25)
InChIKeyLPWVUDLZUVBQGP-UHFFFAOYSA-N
XLogP4.80
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.20
LogP ≤ 54.80
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

Indole-2-carboxylic acid
CID 72899
Gavestinel
CID 6450546
5-Chloro-1H-indole-2-carboxylic acid
CID 82693
GV-196771
CID 6913185
4,6-Dichloro-1H-indole-2-carboxylic acid
CID 127988
4-chloro-1H-indole-2-carboxylic acid
CID 90561
6-Chloro-1H-indole-2-carboxylic acid
CID 85584
Gavestinel sodium
CID 16759177
Mdl-29951
CID 446916
3-Methyl-1H-indole-2-carboxylic acid
CID 2752638
Mdl-105519
CID 6603913
3-(2-Carboxyindol-3-yl)propionic acid
CID 169313

Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxy-2-phenylethenyl)-4,6-dichloro-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(2-carboxy-2-phenylethenyl)-4,6-dichloro-1H-indole-2-carboxylic acid (CID 4023) is 3-(2-carboxy-2-phenylethenyl)-4,6-dichloro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(2-carboxy-2-phenylethenyl)-4,6-dichloro-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(2-carboxy-2-phenylethenyl)-4,6-dichloro-1H-indole-2-carboxylic acid is O=C(O)C(=Cc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccccc1.
What is the InChIKey of 3-(2-carboxy-2-phenylethenyl)-4,6-dichloro-1H-indole-2-carboxylic acid?
The InChIKey is LPWVUDLZUVBQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2NO4/c19-10-6-13(20)15-12(16(18(24)25)21-14(15)7-10)8-11(17(22)23)9-4-2-1-3-5-9/h1-8,21H,(H,22,23)(H,24,25).
What are the key properties of 3-(2-carboxy-2-phenylethenyl)-4,6-dichloro-1H-indole-2-carboxylic acid?
3-(2-carboxy-2-phenylethenyl)-4,6-dichloro-1H-indole-2-carboxylic acid has a molecular weight of 376.20 g/mol, XLogP of 4.80, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxy-2-phenylethenyl)-4,6-dichloro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 4023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).