[3-[(2R)-2-aminopropyl]-1H-indol-7-yl] thiophene-2-sulfonate

C15H16N2O3S2 — CID 71420491

IUPAC[3-[(2R)-2-aminopropyl]-1H-indol-7-yl] thiophene-2-sulfonate
SMILESC[C@@H](N)Cc1c[nH]c2c(OS(=O)(=O)c3cccs3)cccc12
InChIInChI=1S/C15H16N2O3S2/c1-10(16)8-11-9-17-15-12(11)4-2-5-13(15)20-22(18,19)14-6-3-7-21-14/h2-7,9-10,17H,8,16H2,1H3/t10-/m1/s1
InChIKeyKZYFCPWGLOVVCS-SNVBAGLBSA-N
MW336.44 g/mol
LogP2.89
Rot. Bonds5

About [3-[(2R)-2-aminopropyl]-1H-indol-7-yl] thiophene-2-sulfonate

[3-[(2R)-2-aminopropyl]-1H-indol-7-yl] thiophene-2-sulfonate (PubChem CID 71420491) has the molecular formula C15H16N2O3S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is [3-[(2R)-2-aminopropyl]-1H-indol-7-yl] thiophene-2-sulfonate.

Molecular Properties

Compound Name[3-[(2R)-2-aminopropyl]-1H-indol-7-yl] thiophene-2-sulfonate
PubChem CID71420491
Molecular FormulaC15H16N2O3S2
Molecular Weight336.44 g/mol
Exact Mass336.06
IUPAC Name[3-[(2R)-2-aminopropyl]-1H-indol-7-yl] thiophene-2-sulfonate
SMILESC[C@@H](N)Cc1c[nH]c2c(OS(=O)(=O)c3cccs3)cccc12
InChIInChI=1S/C15H16N2O3S2/c1-10(16)8-11-9-17-15-12(11)4-2-5-13(15)20-22(18,19)14-6-3-7-21-14/h2-7,9-10,17H,8,16H2,1H3/t10-/m1/s1
InChIKeyKZYFCPWGLOVVCS-SNVBAGLBSA-N
XLogP2.89
TPSA85.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(thiophen-2-ylsulfonylamino)phenyl]ethyl]amino]propyl]-1H-indol-7-yl] methanesulfonate
CID 11432806
2-[[3-[(2S)-2-aminopropyl]-1H-indol-7-yl]oxy]-N,N-diethylacetamide
CID 139809913
2-amino-3-(7-methoxy-1H-indol-3-yl)propanoic acid;ethane
CID 145142398
N-[1-(1H-indol-3-yl)propan-2-yl]thiophene-2-sulfonamide
CID 3777897
3-(benzenesulfonylmethyl)-7-methoxy-1H-indole
CID 146164758
(2S)-1-(7-methoxy-1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one
CID 177080560
2-methylpropyl thiophene-2-sulfonate
CID 159006982
1-(1H-indol-3-yl)propan-2-amine;dihydrochloride
CID 141487070
(2,2-dimethyl-3H-1-benzofuran-7-yl) thiophene-2-sulfonate
CID 26948956
methyl thiophene-2-sulfonate
CID 56986285
1-(7-ethyl-1H-indol-3-yl)butan-2-amine
CID 154181307
2-(7-methoxy-1H-indol-3-yl)-N-propan-2-ylacetamide
CID 110847883

Frequently Asked Questions

What is the IUPAC name of [3-[(2R)-2-aminopropyl]-1H-indol-7-yl] thiophene-2-sulfonate?
The IUPAC name of [3-[(2R)-2-aminopropyl]-1H-indol-7-yl] thiophene-2-sulfonate (CID 71420491) is [3-[(2R)-2-aminopropyl]-1H-indol-7-yl] thiophene-2-sulfonate.
What is the SMILES notation for [3-[(2R)-2-aminopropyl]-1H-indol-7-yl] thiophene-2-sulfonate?
The canonical SMILES for [3-[(2R)-2-aminopropyl]-1H-indol-7-yl] thiophene-2-sulfonate is C[C@@H](N)Cc1c[nH]c2c(OS(=O)(=O)c3cccs3)cccc12.
What is the InChIKey of [3-[(2R)-2-aminopropyl]-1H-indol-7-yl] thiophene-2-sulfonate?
The InChIKey is KZYFCPWGLOVVCS-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H16N2O3S2/c1-10(16)8-11-9-17-15-12(11)4-2-5-13(15)20-22(18,19)14-6-3-7-21-14/h2-7,9-10,17H,8,16H2,1H3/t10-/m1/s1.
What are the key properties of [3-[(2R)-2-aminopropyl]-1H-indol-7-yl] thiophene-2-sulfonate?
[3-[(2R)-2-aminopropyl]-1H-indol-7-yl] thiophene-2-sulfonate has a molecular weight of 336.44 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R)-2-aminopropyl]-1H-indol-7-yl] thiophene-2-sulfonate is sourced from PubChem (CID 71420491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).