4-amino-5-bromo-1H-indole-3-carboxylic acid

C9H7BrN2O2 — CID 83671342

IUPAC4-amino-5-bromo-1H-indole-3-carboxylic acid
SMILESNc1c(Br)ccc2[nH]cc(C(=O)O)c12
InChIInChI=1S/C9H7BrN2O2/c10-5-1-2-6-7(8(5)11)4(3-12-6)9(13)14/h1-3,12H,11H2,(H,13,14)
InChIKeyTXEAEVAPRJIXOS-UHFFFAOYSA-N
MW255.07 g/mol
LogP2.21
Rot. Bonds1

About 4-amino-5-bromo-1H-indole-3-carboxylic acid

4-amino-5-bromo-1H-indole-3-carboxylic acid (PubChem CID 83671342) has the molecular formula C9H7BrN2O2 and a molecular weight of 255.07 g/mol. Its IUPAC name is 4-amino-5-bromo-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-5-bromo-1H-indole-3-carboxylic acid
PubChem CID83671342
Molecular FormulaC9H7BrN2O2
Molecular Weight255.07 g/mol
Exact Mass253.97
IUPAC Name4-amino-5-bromo-1H-indole-3-carboxylic acid
SMILESNc1c(Br)ccc2[nH]cc(C(=O)O)c12
InChIInChI=1S/C9H7BrN2O2/c10-5-1-2-6-7(8(5)11)4(3-12-6)9(13)14/h1-3,12H,11H2,(H,13,14)
InChIKeyTXEAEVAPRJIXOS-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-bromo-5-hydroxy-1H-indole-3-carboxylic acid
CID 84708642
4-oxo-1,5-dihydropyrrolo[3,2-c]pyridine-3-carboxylic acid
CID 53412873
4-bromo-7-methyl-1H-indole-3-carboxylic acid
CID 130048536
4-bromo-6-chloro-1H-indole-3-carboxylic acid
CID 118644730
2-(4-bromo-1H-indole-3-carbonyl)benzoic acid
CID 115351658
3-amino-1H-indole-4-carboxylic acid
CID 83481883
4-methylsulfanyl-1H-indole-3-carboxylic acid
CID 83916577
(2-amino-3-chlorophenyl)-(4-bromo-1H-indol-3-yl)methanone
CID 115549855
6-bromo-7-chloro-1H-indole-3-carboxylic acid
CID 178093253
3,7-dihydro-2H-[1,4]dioxino[2,3-e]indole-9-carboxylic acid;ethane
CID 144996582
6-bromo-5-iodo-1H-indole-3-carboxylic acid
CID 126970262
5-(2-hydroxyethoxy)-4-methyl-1H-indole-3-carboxylic acid
CID 139271113

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-bromo-1H-indole-3-carboxylic acid?
The IUPAC name of 4-amino-5-bromo-1H-indole-3-carboxylic acid (CID 83671342) is 4-amino-5-bromo-1H-indole-3-carboxylic acid.
What is the SMILES notation for 4-amino-5-bromo-1H-indole-3-carboxylic acid?
The canonical SMILES for 4-amino-5-bromo-1H-indole-3-carboxylic acid is Nc1c(Br)ccc2[nH]cc(C(=O)O)c12.
What is the InChIKey of 4-amino-5-bromo-1H-indole-3-carboxylic acid?
The InChIKey is TXEAEVAPRJIXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2/c10-5-1-2-6-7(8(5)11)4(3-12-6)9(13)14/h1-3,12H,11H2,(H,13,14).
What are the key properties of 4-amino-5-bromo-1H-indole-3-carboxylic acid?
4-amino-5-bromo-1H-indole-3-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 4-amino-5-bromo-1H-indole-3-carboxylic acid is sourced from PubChem (CID 83671342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).