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

C18H10BrCl2NO4 — CID 11351518

IUPAC3-[(E)-2-(4-bromophenyl)-2-carboxyethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid
SMILESO=C(O)/C(=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccc(Br)cc1
InChIInChI=1S/C18H10BrCl2NO4/c19-9-3-1-8(2-4-9)11(17(23)24)7-12-15-13(21)5-10(20)6-14(15)22-16(12)18(25)26/h1-7,22H,(H,23,24)(H,25,26)/b11-7+
InChIKeyNSSLILLXFPFSDV-YRNVUSSQSA-N
MW455.09 g/mol
LogP5.56
Rot. Bonds4

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

3-[(E)-2-(4-bromophenyl)-2-carboxyethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid (PubChem CID 11351518) has the molecular formula C18H10BrCl2NO4 and a molecular weight of 455.09 g/mol. Its IUPAC name is 3-[(E)-2-(4-bromophenyl)-2-carboxyethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-2-(4-bromophenyl)-2-carboxyethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid
PubChem CID11351518
Molecular FormulaC18H10BrCl2NO4
Molecular Weight455.09 g/mol
Exact Mass452.92
IUPAC Name3-[(E)-2-(4-bromophenyl)-2-carboxyethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid
SMILESO=C(O)/C(=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccc(Br)cc1
InChIInChI=1S/C18H10BrCl2NO4/c19-9-3-1-8(2-4-9)11(17(23)24)7-12-15-13(21)5-10(20)6-14(15)22-16(12)18(25)26/h1-7,22H,(H,23,24)(H,25,26)/b11-7+
InChIKeyNSSLILLXFPFSDV-YRNVUSSQSA-N
XLogP5.56
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.09
LogP ≤ 55.56
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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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-bromophenyl)-2-carboxyethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[(E)-2-(4-bromophenyl)-2-carboxyethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid (CID 11351518) is 3-[(E)-2-(4-bromophenyl)-2-carboxyethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[(E)-2-(4-bromophenyl)-2-carboxyethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[(E)-2-(4-bromophenyl)-2-carboxyethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid is O=C(O)/C(=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccc(Br)cc1.
What is the InChIKey of 3-[(E)-2-(4-bromophenyl)-2-carboxyethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid?
The InChIKey is NSSLILLXFPFSDV-YRNVUSSQSA-N. The full InChI is InChI=1S/C18H10BrCl2NO4/c19-9-3-1-8(2-4-9)11(17(23)24)7-12-15-13(21)5-10(20)6-14(15)22-16(12)18(25)26/h1-7,22H,(H,23,24)(H,25,26)/b11-7+.
What are the key properties of 3-[(E)-2-(4-bromophenyl)-2-carboxyethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid?
3-[(E)-2-(4-bromophenyl)-2-carboxyethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid has a molecular weight of 455.09 g/mol, XLogP of 5.56, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4-bromophenyl)-2-carboxyethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 11351518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).