5-amino-1H-indole-3-carboxylate

C9H7N2O2- — CID 36690512

IUPAC5-amino-1H-indole-3-carboxylate
SMILESNc1ccc2[nH]cc(C(=O)[O-])c2c1
InChIInChI=1S/C9H8N2O2/c10-5-1-2-8-6(3-5)7(4-11-8)9(12)13/h1-4,11H,10H2,(H,12,13)/p-1
InChIKeyHKOLMJPBDIBCRI-UHFFFAOYSA-M
MW175.17 g/mol
LogP0.11
Rot. Bonds1

About 5-amino-1H-indole-3-carboxylate

5-amino-1H-indole-3-carboxylate (PubChem CID 36690512) has the molecular formula C9H7N2O2- and a molecular weight of 175.17 g/mol. Its IUPAC name is 5-amino-1H-indole-3-carboxylate.

Molecular Properties

Compound Name5-amino-1H-indole-3-carboxylate
PubChem CID36690512
Molecular FormulaC9H7N2O2-
Molecular Weight175.17 g/mol
Exact Mass175.05
IUPAC Name5-amino-1H-indole-3-carboxylate
SMILESNc1ccc2[nH]cc(C(=O)[O-])c2c1
InChIInChI=1S/C9H8N2O2/c10-5-1-2-8-6(3-5)7(4-11-8)9(12)13/h1-4,11H,10H2,(H,12,13)/p-1
InChIKeyHKOLMJPBDIBCRI-UHFFFAOYSA-M
XLogP0.11
TPSA81.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.17
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-phenyl-1H-indole-3-carboxamide
CID 63116510
5-amino-N-(2,4,4-trimethylpentan-2-yl)-1H-indole-3-carboxamide
CID 63116738
5-amino-N-pyrimidin-2-yl-1H-indole-3-carboxamide
CID 63117023
sodium 1H-indole-3-carboxylate
CID 23698293
2-(5-amino-1H-indol-3-yl)acetic acid
CID 24974925
5-amino-N-(5-hydroxypentyl)-1H-indole-3-carboxamide
CID 107316240
5-amino-N-(2,6-dibromophenyl)-1H-indole-3-carboxamide
CID 107596138
5-amino-N-methyl-N-(2-methylpropyl)-1H-indole-3-carboxamide
CID 63116873
5-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)-1H-indole-3-carboxamide
CID 79383870
5-amino-N-(2-chlorophenyl)-1H-indole-3-carboxamide
CID 63116419
5-amino-N-(3-hydroxyphenyl)-1H-indole-3-carboxamide
CID 63116812
5-amino-N-[(1S,2S)-2-hydroxycyclohexyl]-1H-indole-3-carboxamide
CID 107211254

Frequently Asked Questions

What is the IUPAC name of 5-amino-1H-indole-3-carboxylate?
The IUPAC name of 5-amino-1H-indole-3-carboxylate (CID 36690512) is 5-amino-1H-indole-3-carboxylate.
What is the SMILES notation for 5-amino-1H-indole-3-carboxylate?
The canonical SMILES for 5-amino-1H-indole-3-carboxylate is Nc1ccc2[nH]cc(C(=O)[O-])c2c1.
What is the InChIKey of 5-amino-1H-indole-3-carboxylate?
The InChIKey is HKOLMJPBDIBCRI-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8N2O2/c10-5-1-2-8-6(3-5)7(4-11-8)9(12)13/h1-4,11H,10H2,(H,12,13)/p-1.
What are the key properties of 5-amino-1H-indole-3-carboxylate?
5-amino-1H-indole-3-carboxylate has a molecular weight of 175.17 g/mol, XLogP of 0.11, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1H-indole-3-carboxylate is sourced from PubChem (CID 36690512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).