6-bromo-3-(2-carboxyethyl)-1H-indole-2-carboxylic acid

C12H10BrNO4 — CID 22163898

IUPAC6-bromo-3-(2-carboxyethyl)-1H-indole-2-carboxylic acid
SMILESO=C(O)CCc1c(C(=O)O)[nH]c2cc(Br)ccc12
InChIInChI=1S/C12H10BrNO4/c13-6-1-2-7-8(3-4-10(15)16)11(12(17)18)14-9(7)5-6/h1-2,5,14H,3-4H2,(H,15,16)(H,17,18)
InChIKeyCSRILHQQIZBCJJ-UHFFFAOYSA-N
MW312.12 g/mol
LogP2.65
Rot. Bonds4

About 6-bromo-3-(2-carboxyethyl)-1H-indole-2-carboxylic acid

6-bromo-3-(2-carboxyethyl)-1H-indole-2-carboxylic acid (PubChem CID 22163898) has the molecular formula C12H10BrNO4 and a molecular weight of 312.12 g/mol. Its IUPAC name is 6-bromo-3-(2-carboxyethyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name6-bromo-3-(2-carboxyethyl)-1H-indole-2-carboxylic acid
PubChem CID22163898
Molecular FormulaC12H10BrNO4
Molecular Weight312.12 g/mol
Exact Mass310.98
IUPAC Name6-bromo-3-(2-carboxyethyl)-1H-indole-2-carboxylic acid
SMILESO=C(O)CCc1c(C(=O)O)[nH]c2cc(Br)ccc12
InChIInChI=1S/C12H10BrNO4/c13-6-1-2-7-8(3-4-10(15)16)11(12(17)18)14-9(7)5-6/h1-2,5,14H,3-4H2,(H,15,16)(H,17,18)
InChIKeyCSRILHQQIZBCJJ-UHFFFAOYSA-N
XLogP2.65
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

Indole-2-carboxylic acid
CID 72899
5-Fluoroindole-2-carboxylic acid
CID 1820
5-methyl-1H-indole-2-carboxylic acid
CID 259188
2-(Ethoxycarbonyl)-1H-indole-5-carboxylic acid
CID 18071365
Harman-3-Carboxylic Acid
CID 5406157
6-bromo-1H-indole-2-carboxylic acid
CID 4011696
2,3,4,9-tetrahydro-1H-carbazole-6-carboxylic acid
CID 729801
5-Bromo-1H-indole-2-carboxylic acid
CID 252137
3-methyl-5-nitro-1H-indole-2-carboxylic acid
CID 1078087
7-bromo-1H-indole-2-carboxylic acid
CID 575012
3H-Benzo[e]indole-2-carboxylic acid
CID 354966
3-(carboxymethyl)-1H-indole-2-carboxylic acid
CID 672547

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(2-carboxyethyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 6-bromo-3-(2-carboxyethyl)-1H-indole-2-carboxylic acid (CID 22163898) is 6-bromo-3-(2-carboxyethyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 6-bromo-3-(2-carboxyethyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 6-bromo-3-(2-carboxyethyl)-1H-indole-2-carboxylic acid is O=C(O)CCc1c(C(=O)O)[nH]c2cc(Br)ccc12.
What is the InChIKey of 6-bromo-3-(2-carboxyethyl)-1H-indole-2-carboxylic acid?
The InChIKey is CSRILHQQIZBCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO4/c13-6-1-2-7-8(3-4-10(15)16)11(12(17)18)14-9(7)5-6/h1-2,5,14H,3-4H2,(H,15,16)(H,17,18).
What are the key properties of 6-bromo-3-(2-carboxyethyl)-1H-indole-2-carboxylic acid?
6-bromo-3-(2-carboxyethyl)-1H-indole-2-carboxylic acid has a molecular weight of 312.12 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(2-carboxyethyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 22163898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).