sodium 1H-indole-3-carboxylate

C9H6NNaO2 — CID 23698293

IUPACsodium 1H-indole-3-carboxylate
SMILESO=C([O-])c1c[nH]c2ccccc12.[Na+]
InChIInChI=1S/C9H7NO2.Na/c11-9(12)7-5-10-8-4-2-1-3-6(7)8;/h1-5,10H,(H,11,12);/q;+1/p-1
InChIKeyXTNBVKGEHGUUEO-UHFFFAOYSA-M
MW183.14 g/mol
LogP-2.46
Rot. Bonds1

About sodium 1H-indole-3-carboxylate

sodium 1H-indole-3-carboxylate (PubChem CID 23698293) has the molecular formula C9H6NNaO2 and a molecular weight of 183.14 g/mol. Its IUPAC name is sodium 1H-indole-3-carboxylate.

Molecular Properties

Compound Namesodium 1H-indole-3-carboxylate
PubChem CID23698293
Molecular FormulaC9H6NNaO2
Molecular Weight183.14 g/mol
Exact Mass183.03
IUPAC Namesodium 1H-indole-3-carboxylate
SMILESO=C([O-])c1c[nH]c2ccccc12.[Na+]
InChIInChI=1S/C9H7NO2.Na/c11-9(12)7-5-10-8-4-2-1-3-6(7)8;/h1-5,10H,(H,11,12);/q;+1/p-1
InChIKeyXTNBVKGEHGUUEO-UHFFFAOYSA-M
XLogP-2.46
TPSA55.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.14
LogP ≤ 5-2.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1H-indole-3-carbonyl chloride;hydrochloride
CID 87937583
2,3-bis(1H-indol-3-yl)but-2-enedioic acid
CID 57224094
ethane;1-(1H-indol-3-yl)propane-1,2-dione
CID 90885148
N-oxo-1H-indole-3-carboxamide
CID 88522766
1H-indol-3-yl 1H-indole-3-carboxylate
CID 90824534
1-(1H-indol-3-yl)prop-2-en-1-one
CID 15122794
2-fluoro-1-(1H-indol-3-yl)ethanone
CID 174847348
2-bromo-1-(1H-indol-3-yl)ethanone
CID 11310936
2-amino-2-hydroxy-1-(1H-indol-3-yl)ethanone
CID 147638405
cyclopropyl(1H-indol-3-yl)methanone
CID 965839
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
5-amino-1H-indole-3-carboxylate
CID 36690512

Frequently Asked Questions

What is the IUPAC name of sodium 1H-indole-3-carboxylate?
The IUPAC name of sodium 1H-indole-3-carboxylate (CID 23698293) is sodium 1H-indole-3-carboxylate.
What is the SMILES notation for sodium 1H-indole-3-carboxylate?
The canonical SMILES for sodium 1H-indole-3-carboxylate is O=C([O-])c1c[nH]c2ccccc12.[Na+].
What is the InChIKey of sodium 1H-indole-3-carboxylate?
The InChIKey is XTNBVKGEHGUUEO-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H7NO2.Na/c11-9(12)7-5-10-8-4-2-1-3-6(7)8;/h1-5,10H,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 1H-indole-3-carboxylate?
sodium 1H-indole-3-carboxylate has a molecular weight of 183.14 g/mol, XLogP of -2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1H-indole-3-carboxylate is sourced from PubChem (CID 23698293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).