2-[5-(benzenesulfonyl)-2-methyl-1H-indol-3-yl]ethanamine;hydrochloride

C17H19ClN2O2S — CID 18522758

IUPAC2-[5-(benzenesulfonyl)-2-methyl-1H-indol-3-yl]ethanamine;hydrochloride
SMILESCc1[nH]c2ccc(S(=O)(=O)c3ccccc3)cc2c1CCN.Cl
InChIInChI=1S/C17H18N2O2S.ClH/c1-12-15(9-10-18)16-11-14(7-8-17(16)19-12)22(20,21)13-5-3-2-4-6-13;/h2-8,11,19H,9-10,18H2,1H3;1H
InChIKeyMAYCXAGQRQYMFJ-UHFFFAOYSA-N
MW350.87 g/mol
LogP3.23
Rot. Bonds4

About 2-[5-(benzenesulfonyl)-2-methyl-1H-indol-3-yl]ethanamine;hydrochloride

2-[5-(benzenesulfonyl)-2-methyl-1H-indol-3-yl]ethanamine;hydrochloride (PubChem CID 18522758) has the molecular formula C17H19ClN2O2S and a molecular weight of 350.87 g/mol. Its IUPAC name is 2-[5-(benzenesulfonyl)-2-methyl-1H-indol-3-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-[5-(benzenesulfonyl)-2-methyl-1H-indol-3-yl]ethanamine;hydrochloride
PubChem CID18522758
Molecular FormulaC17H19ClN2O2S
Molecular Weight350.87 g/mol
Exact Mass350.09
IUPAC Name2-[5-(benzenesulfonyl)-2-methyl-1H-indol-3-yl]ethanamine;hydrochloride
SMILESCc1[nH]c2ccc(S(=O)(=O)c3ccccc3)cc2c1CCN.Cl
InChIInChI=1S/C17H18N2O2S.ClH/c1-12-15(9-10-18)16-11-14(7-8-17(16)19-12)22(20,21)13-5-3-2-4-6-13;/h2-8,11,19H,9-10,18H2,1H3;1H
InChIKeyMAYCXAGQRQYMFJ-UHFFFAOYSA-N
XLogP3.23
TPSA75.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.87
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(benzenesulfonyl)-2-methyl-1H-indol-3-yl]ethanamine;hydrochloride?
The IUPAC name of 2-[5-(benzenesulfonyl)-2-methyl-1H-indol-3-yl]ethanamine;hydrochloride (CID 18522758) is 2-[5-(benzenesulfonyl)-2-methyl-1H-indol-3-yl]ethanamine;hydrochloride.
What is the SMILES notation for 2-[5-(benzenesulfonyl)-2-methyl-1H-indol-3-yl]ethanamine;hydrochloride?
The canonical SMILES for 2-[5-(benzenesulfonyl)-2-methyl-1H-indol-3-yl]ethanamine;hydrochloride is Cc1[nH]c2ccc(S(=O)(=O)c3ccccc3)cc2c1CCN.Cl.
What is the InChIKey of 2-[5-(benzenesulfonyl)-2-methyl-1H-indol-3-yl]ethanamine;hydrochloride?
The InChIKey is MAYCXAGQRQYMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S.ClH/c1-12-15(9-10-18)16-11-14(7-8-17(16)19-12)22(20,21)13-5-3-2-4-6-13;/h2-8,11,19H,9-10,18H2,1H3;1H.
What are the key properties of 2-[5-(benzenesulfonyl)-2-methyl-1H-indol-3-yl]ethanamine;hydrochloride?
2-[5-(benzenesulfonyl)-2-methyl-1H-indol-3-yl]ethanamine;hydrochloride has a molecular weight of 350.87 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(benzenesulfonyl)-2-methyl-1H-indol-3-yl]ethanamine;hydrochloride is sourced from PubChem (CID 18522758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).