8-(benzenesulfonyl)-2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride

C25H26ClN3O2S — CID 45113658

IUPAC8-(benzenesulfonyl)-2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
SMILESCN1CCc2c(c3cc(S(=O)(=O)c4ccccc4)ccc3n2CCc2ccccn2)C1.Cl
InChIInChI=1S/C25H25N3O2S.ClH/c1-27-15-13-25-23(18-27)22-17-21(31(29,30)20-8-3-2-4-9-20)10-11-24(22)28(25)16-12-19-7-5-6-14-26-19;/h2-11,14,17H,12-13,15-16,18H2,1H3;1H
InChIKeyOSORXKVITGERIV-UHFFFAOYSA-N
MW468.02 g/mol
LogP4.52
Rot. Bonds5

About 8-(benzenesulfonyl)-2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride

8-(benzenesulfonyl)-2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride (PubChem CID 45113658) has the molecular formula C25H26ClN3O2S and a molecular weight of 468.02 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride.

Molecular Properties

Compound Name8-(benzenesulfonyl)-2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
PubChem CID45113658
Molecular FormulaC25H26ClN3O2S
Molecular Weight468.02 g/mol
Exact Mass467.14
IUPAC Name8-(benzenesulfonyl)-2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
SMILESCN1CCc2c(c3cc(S(=O)(=O)c4ccccc4)ccc3n2CCc2ccccn2)C1.Cl
InChIInChI=1S/C25H25N3O2S.ClH/c1-27-15-13-25-23(18-27)22-17-21(31(29,30)20-8-3-2-4-9-20)10-11-24(22)28(25)16-12-19-7-5-6-14-26-19;/h2-11,14,17H,12-13,15-16,18H2,1H3;1H
InChIKeyOSORXKVITGERIV-UHFFFAOYSA-N
XLogP4.52
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.02
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Thiazole Orange
CID 6438345
Substituted phenylsulfonyltryptamine, 11j
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1-[3-(piperidin-1-yl)propyl]-3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indole
CID 5329365
1-[3-(4-methylpiperazin-1-yl)propyl]-3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indole
CID 5329366
2-(3-(phenylsulfonyl)-1H-indol-1-yl)ethanamine
CID 10017687
3-(phenylsulfonyl)-1-(piperidin-3-yl)-1H-indole
CID 10042892
3-(phenylsulfonyl)-1-(piperidin-4-yl)-1H-indole
CID 10246639
n1-(4-Aminobenzenesulfonyl)skatole
CID 10356663
N-benzenesulfonylgramine antagonist, 8
CID 11723168
1-(4-(methylsulfonyl)phenyl)-1H-indole
CID 11958319
4-(4-Methyl-1-piperazinyl)-1-(phenylsulfonyl)-1H-indole
CID 10108884

Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride?
The IUPAC name of 8-(benzenesulfonyl)-2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride (CID 45113658) is 8-(benzenesulfonyl)-2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride.
What is the SMILES notation for 8-(benzenesulfonyl)-2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride?
The canonical SMILES for 8-(benzenesulfonyl)-2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride is CN1CCc2c(c3cc(S(=O)(=O)c4ccccc4)ccc3n2CCc2ccccn2)C1.Cl.
What is the InChIKey of 8-(benzenesulfonyl)-2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride?
The InChIKey is OSORXKVITGERIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S.ClH/c1-27-15-13-25-23(18-27)22-17-21(31(29,30)20-8-3-2-4-9-20)10-11-24(22)28(25)16-12-19-7-5-6-14-26-19;/h2-11,14,17H,12-13,15-16,18H2,1H3;1H.
What are the key properties of 8-(benzenesulfonyl)-2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride?
8-(benzenesulfonyl)-2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride has a molecular weight of 468.02 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride is sourced from PubChem (CID 45113658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).