3-(2-aminoethyl)-5-(sulfinatoamino)-1H-indene

C11H13N2O2S- — CID 91221646

IUPAC3-(2-aminoethyl)-5-(sulfinatoamino)-1H-indene
SMILESNCCC1=CCc2ccc(NS(=O)[O-])cc21
InChIInChI=1S/C11H14N2O2S/c12-6-5-9-2-1-8-3-4-10(7-11(8)9)13-16(14)15/h2-4,7,13H,1,5-6,12H2,(H,14,15)/p-1
InChIKeyVFRVQFISAXUJHC-UHFFFAOYSA-M
MW237.30 g/mol
LogP1.18
Rot. Bonds4

About 3-(2-aminoethyl)-5-(sulfinatoamino)-1H-indene

3-(2-aminoethyl)-5-(sulfinatoamino)-1H-indene (PubChem CID 91221646) has the molecular formula C11H13N2O2S- and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-(2-aminoethyl)-5-(sulfinatoamino)-1H-indene.

Molecular Properties

Compound Name3-(2-aminoethyl)-5-(sulfinatoamino)-1H-indene
PubChem CID91221646
Molecular FormulaC11H13N2O2S-
Molecular Weight237.30 g/mol
Exact Mass237.07
IUPAC Name3-(2-aminoethyl)-5-(sulfinatoamino)-1H-indene
SMILESNCCC1=CCc2ccc(NS(=O)[O-])cc21
InChIInChI=1S/C11H14N2O2S/c12-6-5-9-2-1-8-3-4-10(7-11(8)9)13-16(14)15/h2-4,7,13H,1,5-6,12H2,(H,14,15)/p-1
InChIKeyVFRVQFISAXUJHC-UHFFFAOYSA-M
XLogP1.18
TPSA78.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-5-(sulfinatoamino)-1H-indene?
The IUPAC name of 3-(2-aminoethyl)-5-(sulfinatoamino)-1H-indene (CID 91221646) is 3-(2-aminoethyl)-5-(sulfinatoamino)-1H-indene.
What is the SMILES notation for 3-(2-aminoethyl)-5-(sulfinatoamino)-1H-indene?
The canonical SMILES for 3-(2-aminoethyl)-5-(sulfinatoamino)-1H-indene is NCCC1=CCc2ccc(NS(=O)[O-])cc21.
What is the InChIKey of 3-(2-aminoethyl)-5-(sulfinatoamino)-1H-indene?
The InChIKey is VFRVQFISAXUJHC-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14N2O2S/c12-6-5-9-2-1-8-3-4-10(7-11(8)9)13-16(14)15/h2-4,7,13H,1,5-6,12H2,(H,14,15)/p-1.
What are the key properties of 3-(2-aminoethyl)-5-(sulfinatoamino)-1H-indene?
3-(2-aminoethyl)-5-(sulfinatoamino)-1H-indene has a molecular weight of 237.30 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-5-(sulfinatoamino)-1H-indene is sourced from PubChem (CID 91221646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).