1,2-dimethyl-8-methylsulfonyl-5-(2-phenoxyethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole

C22H26N2O3S — CID 142759262

IUPAC1,2-dimethyl-8-methylsulfonyl-5-(2-phenoxyethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCC1c2c(n(CCOc3ccccc3)c3ccc(S(C)(=O)=O)cc23)CCN1C
InChIInChI=1S/C22H26N2O3S/c1-16-22-19-15-18(28(3,25)26)9-10-20(19)24(21(22)11-12-23(16)2)13-14-27-17-7-5-4-6-8-17/h4-10,15-16H,11-14H2,1-3H3
InChIKeyANRIXLLKINNYNT-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.67
Rot. Bonds5

About 1,2-dimethyl-8-methylsulfonyl-5-(2-phenoxyethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole

1,2-dimethyl-8-methylsulfonyl-5-(2-phenoxyethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 142759262) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 1,2-dimethyl-8-methylsulfonyl-5-(2-phenoxyethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name1,2-dimethyl-8-methylsulfonyl-5-(2-phenoxyethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID142759262
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name1,2-dimethyl-8-methylsulfonyl-5-(2-phenoxyethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCC1c2c(n(CCOc3ccccc3)c3ccc(S(C)(=O)=O)cc23)CCN1C
InChIInChI=1S/C22H26N2O3S/c1-16-22-19-15-18(28(3,25)26)9-10-20(19)24(21(22)11-12-23(16)2)13-14-27-17-7-5-4-6-8-17/h4-10,15-16H,11-14H2,1-3H3
InChIKeyANRIXLLKINNYNT-UHFFFAOYSA-N
XLogP3.67
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,2-dimethyl-8-methylsulfonyl-5-(2-phenoxyethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-chloro-1,2,3-trimethyl-5-(2-phenoxyethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 142759363
8-ethyl-1,2-dimethyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 142759164
8-fluoro-5-[2-(3-fluorophenyl)ethyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 142759165
8-ethyl-1,2-dimethyl-5-[2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 142758891
5-methoxy-15-methyl-9-(2-phenoxyethyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 142759562
1-(2-methylsulfonylethyl)-4-(2-phenoxyethyl)piperazine
CID 78792856
2-[2-[3-(4-methylsulfonylphenoxy)propoxy]carbazol-9-yl]acetic acid
CID 58948716
1,2-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 142759448
methyl 6,6-difluoro-9-(2-phenoxyethyl)-7,8-dihydro-5H-carbazole-3-carboxylate
CID 177149426
8-(benzenesulfonyl)-2-methyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 45113534
N-[5-(2-phenoxyethyl)-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazino[5,6-b]indol-3-yl]acetamide
CID 6416854
6'-(2-phenoxyethyl)spiro[1,3-dioxolane-2,1'-2,3,4,5-tetrahydroazepino[4,5-b]indole]-4,5-dione
CID 139985990

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-8-methylsulfonyl-5-(2-phenoxyethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 1,2-dimethyl-8-methylsulfonyl-5-(2-phenoxyethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 142759262) is 1,2-dimethyl-8-methylsulfonyl-5-(2-phenoxyethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 1,2-dimethyl-8-methylsulfonyl-5-(2-phenoxyethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 1,2-dimethyl-8-methylsulfonyl-5-(2-phenoxyethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole is CC1c2c(n(CCOc3ccccc3)c3ccc(S(C)(=O)=O)cc23)CCN1C.
What is the InChIKey of 1,2-dimethyl-8-methylsulfonyl-5-(2-phenoxyethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is ANRIXLLKINNYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-16-22-19-15-18(28(3,25)26)9-10-20(19)24(21(22)11-12-23(16)2)13-14-27-17-7-5-4-6-8-17/h4-10,15-16H,11-14H2,1-3H3.
What are the key properties of 1,2-dimethyl-8-methylsulfonyl-5-(2-phenoxyethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
1,2-dimethyl-8-methylsulfonyl-5-(2-phenoxyethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 398.53 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-8-methylsulfonyl-5-(2-phenoxyethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 142759262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).