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

C25H25N3O2S — CID 45113534

IUPAC8-(benzenesulfonyl)-2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCN1CCc2c(c3cc(S(=O)(=O)c4ccccc4)ccc3n2CCc2ccccn2)C1
InChIInChI=1S/C25H25N3O2S/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
InChIKeyJYMNPISZAQIASA-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.10
Rot. Bonds5

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

8-(benzenesulfonyl)-2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 45113534) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name8-(benzenesulfonyl)-2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID45113534
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name8-(benzenesulfonyl)-2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCN1CCc2c(c3cc(S(=O)(=O)c4ccccc4)ccc3n2CCc2ccccn2)C1
InChIInChI=1S/C25H25N3O2S/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
InChIKeyJYMNPISZAQIASA-UHFFFAOYSA-N
XLogP4.10
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carbonitrile
CID 54585848
9-fluoro-2-methyl-6-(2-pyridin-2-ylethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole
CID 58147068
8-ethyl-1,2-dimethyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 142759164
5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;naphthalene-2,6-disulfonic acid
CID 52993145
2-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethanamine
CID 166436443
2,9-dimethyl-3-[2-[8-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]pyrido[1,2-a]pyrimidin-4-one
CID 71695193
2,8-dimethyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 25233338
5-ethyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 126571284
8-fluoro-2-methyl-5-(2-pyridin-3-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
CID 140550833
2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;ethane
CID 143998170
5-[2-(4-ethylphenyl)ethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 58147048
[9-(benzenesulfonyl)-6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-3-yl]-phenylmethanone
CID 12011168

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?
The IUPAC name of 8-(benzenesulfonyl)-2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 45113534) is 8-(benzenesulfonyl)-2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 8-(benzenesulfonyl)-2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 8-(benzenesulfonyl)-2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole is CN1CCc2c(c3cc(S(=O)(=O)c4ccccc4)ccc3n2CCc2ccccn2)C1.
What is the InChIKey of 8-(benzenesulfonyl)-2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is JYMNPISZAQIASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/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.
What are the key properties of 8-(benzenesulfonyl)-2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
8-(benzenesulfonyl)-2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 431.56 g/mol, XLogP of 4.10, 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 is sourced from PubChem (CID 45113534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).