3-bromo-1H-indole-2-carboxylate

C9H5BrNO2- — CID 2325687

IUPAC3-bromo-1H-indole-2-carboxylate
SMILESO=C([O-])c1[nH]c2ccccc2c1Br
InChIInChI=1S/C9H6BrNO2/c10-7-5-3-1-2-4-6(5)11-8(7)9(12)13/h1-4,11H,(H,12,13)/p-1
InChIKeyKOTZNHLNBDTYMS-UHFFFAOYSA-M
MW239.05 g/mol
LogP1.29
Rot. Bonds1

About 3-bromo-1H-indole-2-carboxylate

3-bromo-1H-indole-2-carboxylate (PubChem CID 2325687) has the molecular formula C9H5BrNO2- and a molecular weight of 239.05 g/mol. Its IUPAC name is 3-bromo-1H-indole-2-carboxylate.

Molecular Properties

Compound Name3-bromo-1H-indole-2-carboxylate
PubChem CID2325687
Molecular FormulaC9H5BrNO2-
Molecular Weight239.05 g/mol
Exact Mass237.95
IUPAC Name3-bromo-1H-indole-2-carboxylate
SMILESO=C([O-])c1[nH]c2ccccc2c1Br
InChIInChI=1S/C9H6BrNO2/c10-7-5-3-1-2-4-6(5)11-8(7)9(12)13/h1-4,11H,(H,12,13)/p-1
InChIKeyKOTZNHLNBDTYMS-UHFFFAOYSA-M
XLogP1.29
TPSA55.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.05
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

phosphanyl 3-bromo-1H-indole-2-carboxylate
CID 59493991
azocan-1-yl-(3-bromo-1H-indol-2-yl)methanone
CID 51122078
3-bromo-N-(4-bromophenyl)-1H-indole-2-carboxamide
CID 47212938
N-(4-acetamidophenyl)-3-bromo-1H-indole-2-carboxamide
CID 47037294
2-[(3-bromo-1H-indole-2-carbonyl)amino]propanediamide
CID 47323201
bis(3-hydroxy-1H-indol-2-yl)methanone
CID 151180929
3-bromo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1H-indole-2-carboxamide
CID 60541866
(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-methylbutanoic acid
CID 100635841
N-[2-(benzylamino)-2-oxoethyl]-3-bromo-1H-indole-2-carboxamide
CID 55818483
(3-bromo-1H-indol-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111560950
2-[(3-bromo-1H-indole-2-carbonyl)-propylamino]acetic acid
CID 119205142
3-(2-acetylsulfanylethyl)-1H-indole-2-carboxylate
CID 86597543

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1H-indole-2-carboxylate?
The IUPAC name of 3-bromo-1H-indole-2-carboxylate (CID 2325687) is 3-bromo-1H-indole-2-carboxylate.
What is the SMILES notation for 3-bromo-1H-indole-2-carboxylate?
The canonical SMILES for 3-bromo-1H-indole-2-carboxylate is O=C([O-])c1[nH]c2ccccc2c1Br.
What is the InChIKey of 3-bromo-1H-indole-2-carboxylate?
The InChIKey is KOTZNHLNBDTYMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6BrNO2/c10-7-5-3-1-2-4-6(5)11-8(7)9(12)13/h1-4,11H,(H,12,13)/p-1.
What are the key properties of 3-bromo-1H-indole-2-carboxylate?
3-bromo-1H-indole-2-carboxylate has a molecular weight of 239.05 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1H-indole-2-carboxylate is sourced from PubChem (CID 2325687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).