3-[(sulfanylamino)methyl]-1H-indole-2-carboxylic acid

C10H10N2O2S — CID 130240605

IUPAC3-[(sulfanylamino)methyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccccc2c1CNS
InChIInChI=1S/C10H10N2O2S/c13-10(14)9-7(5-11-15)6-3-1-2-4-8(6)12-9/h1-4,11-12,15H,5H2,(H,13,14)
InChIKeyLQOFVSQNHAGKPU-UHFFFAOYSA-N
MW222.27 g/mol
LogP1.80
Rot. Bonds3

About 3-[(sulfanylamino)methyl]-1H-indole-2-carboxylic acid

3-[(sulfanylamino)methyl]-1H-indole-2-carboxylic acid (PubChem CID 130240605) has the molecular formula C10H10N2O2S and a molecular weight of 222.27 g/mol. Its IUPAC name is 3-[(sulfanylamino)methyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(sulfanylamino)methyl]-1H-indole-2-carboxylic acid
PubChem CID130240605
Molecular FormulaC10H10N2O2S
Molecular Weight222.27 g/mol
Exact Mass222.05
IUPAC Name3-[(sulfanylamino)methyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccccc2c1CNS
InChIInChI=1S/C10H10N2O2S/c13-10(14)9-7(5-11-15)6-3-1-2-4-8(6)12-9/h1-4,11-12,15H,5H2,(H,13,14)
InChIKeyLQOFVSQNHAGKPU-UHFFFAOYSA-N
XLogP1.80
TPSA65.12 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[(octadecylamino)methyl]-1H-indole-2-carboxylic acid
CID 175447754
3-[[(4-chlorophenyl)methylamino]methyl]-1H-indole-2-carboxylic acid
CID 53207385
3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid
CID 141176793
3-(methoxymethyl)-1H-indole-2-carboxylic acid
CID 54375862
3-(2-aminoethyl)-1H-indole-2-carboxylic acid;ethane
CID 90797708
3-[2-(2-hydroxyethylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 167891211
3-ethyl-4-sulfanylidene-1H-quinoline-2-carboxylic acid
CID 145301705
3-[2-(butan-2-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 3573688
3-[2-(4-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 59409122
3-[2-(4-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 4688274
3-benzoyl-1H-indole-2-carboxylic acid
CID 22917099
3-[2-(N,2-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 4688441

Frequently Asked Questions

What is the IUPAC name of 3-[(sulfanylamino)methyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[(sulfanylamino)methyl]-1H-indole-2-carboxylic acid (CID 130240605) is 3-[(sulfanylamino)methyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[(sulfanylamino)methyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[(sulfanylamino)methyl]-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2ccccc2c1CNS.
What is the InChIKey of 3-[(sulfanylamino)methyl]-1H-indole-2-carboxylic acid?
The InChIKey is LQOFVSQNHAGKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S/c13-10(14)9-7(5-11-15)6-3-1-2-4-8(6)12-9/h1-4,11-12,15H,5H2,(H,13,14).
What are the key properties of 3-[(sulfanylamino)methyl]-1H-indole-2-carboxylic acid?
3-[(sulfanylamino)methyl]-1H-indole-2-carboxylic acid has a molecular weight of 222.27 g/mol, XLogP of 1.80, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(sulfanylamino)methyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 130240605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).