3-amino-4-bromo-1H-indole-2-carboxylic acid

C9H7BrN2O2 — CID 84804837

IUPAC3-amino-4-bromo-1H-indole-2-carboxylic acid
SMILESNc1c(C(=O)O)[nH]c2cccc(Br)c12
InChIInChI=1S/C9H7BrN2O2/c10-4-2-1-3-5-6(4)7(11)8(12-5)9(13)14/h1-3,12H,11H2,(H,13,14)
InChIKeyYSRGVIGGXJFOFS-UHFFFAOYSA-N
MW255.07 g/mol
LogP2.21
Rot. Bonds1

About 3-amino-4-bromo-1H-indole-2-carboxylic acid

3-amino-4-bromo-1H-indole-2-carboxylic acid (PubChem CID 84804837) has the molecular formula C9H7BrN2O2 and a molecular weight of 255.07 g/mol. Its IUPAC name is 3-amino-4-bromo-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-4-bromo-1H-indole-2-carboxylic acid
PubChem CID84804837
Molecular FormulaC9H7BrN2O2
Molecular Weight255.07 g/mol
Exact Mass253.97
IUPAC Name3-amino-4-bromo-1H-indole-2-carboxylic acid
SMILESNc1c(C(=O)O)[nH]c2cccc(Br)c12
InChIInChI=1S/C9H7BrN2O2/c10-4-2-1-3-5-6(4)7(11)8(12-5)9(13)14/h1-3,12H,11H2,(H,13,14)
InChIKeyYSRGVIGGXJFOFS-UHFFFAOYSA-N
XLogP2.21
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-bromo-3-hydroxy-1H-indole-2-carboxylate
CID 54708469
2-benzoyl-4-bromo-1H-indole-3-carbaldehyde
CID 175699295
1H-indole-2,3,4-tricarboxylic acid
CID 150336310
3-amino-1H-indole-2-carboxylic acid;(Z)-but-2-enedioic acid
CID 69007562
ethyl 4-bromo-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate
CID 67316463
3,4-dibromo-1H-indol-2-ol
CID 163362581
1-(4-bromo-2-methyl-1H-indol-3-yl)ethanone
CID 82382387
methyl 3-amino-4-chloro-1H-indole-2-carboxylate
CID 4777731
3,5-dichloro-4-oxo-1H-quinoline-2-carboxylic acid
CID 57358889
2-carbamoyl-1H-indole-3-carboxylic acid
CID 83814167
3-fluoro-4-(trifluoromethyl)-1H-indole-2-carboxylic acid
CID 151410207
2-amino-6-bromobenzoic acid
CID 10560649

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-1H-indole-2-carboxylic acid?
The IUPAC name of 3-amino-4-bromo-1H-indole-2-carboxylic acid (CID 84804837) is 3-amino-4-bromo-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-amino-4-bromo-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-amino-4-bromo-1H-indole-2-carboxylic acid is Nc1c(C(=O)O)[nH]c2cccc(Br)c12.
What is the InChIKey of 3-amino-4-bromo-1H-indole-2-carboxylic acid?
The InChIKey is YSRGVIGGXJFOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2/c10-4-2-1-3-5-6(4)7(11)8(12-5)9(13)14/h1-3,12H,11H2,(H,13,14).
What are the key properties of 3-amino-4-bromo-1H-indole-2-carboxylic acid?
3-amino-4-bromo-1H-indole-2-carboxylic acid has a molecular weight of 255.07 g/mol, XLogP of 2.21, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-1H-indole-2-carboxylic acid is sourced from PubChem (CID 84804837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).