2,8-dimethyl-5-(2-methylsulfonyl-2-pyridin-3-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;methane

C22H29N3O2S — CID 158396188

IUPAC2,8-dimethyl-5-(2-methylsulfonyl-2-pyridin-3-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;methane
SMILESC.Cc1ccc2c(c1)c1c(n2CC(c2cccnc2)S(C)(=O)=O)CCN(C)C1
InChIInChI=1S/C21H25N3O2S.CH4/c1-15-6-7-19-17(11-15)18-13-23(2)10-8-20(18)24(19)14-21(27(3,25)26)16-5-4-9-22-12-16;/h4-7,9,11-12,21H,8,10,13-14H2,1-3H3;1H4
InChIKeyGXOMYKIJWLGAQJ-UHFFFAOYSA-N
MW399.56 g/mol
LogP3.75
Rot. Bonds4

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

2,8-dimethyl-5-(2-methylsulfonyl-2-pyridin-3-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;methane (PubChem CID 158396188) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is 2,8-dimethyl-5-(2-methylsulfonyl-2-pyridin-3-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;methane.

Molecular Properties

Compound Name2,8-dimethyl-5-(2-methylsulfonyl-2-pyridin-3-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;methane
PubChem CID158396188
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name2,8-dimethyl-5-(2-methylsulfonyl-2-pyridin-3-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;methane
SMILESC.Cc1ccc2c(c1)c1c(n2CC(c2cccnc2)S(C)(=O)=O)CCN(C)C1
InChIInChI=1S/C21H25N3O2S.CH4/c1-15-6-7-19-17(11-15)18-13-23(2)10-8-20(18)24(19)14-21(27(3,25)26)16-5-4-9-22-12-16;/h4-7,9,11-12,21H,8,10,13-14H2,1-3H3;1H4
InChIKeyGXOMYKIJWLGAQJ-UHFFFAOYSA-N
XLogP3.75
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.75
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

2-(2,7-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-3-ylethanol
CID 71275252
[2-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-3-ylethyl] methanesulfonate
CID 90042096
2,9-dimethyl-6-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole
CID 58159614
3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-N,N-dimethyl-2-pyridin-4-ylpropanamide
CID 71275661
4-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-N,N-dimethyl-3-pyridin-4-ylbutan-1-amine;methane
CID 158933310
tert-butyl 3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropanoate;methane
CID 158497005
N-tert-butyl-3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropanamide;methane
CID 162051484
5-(5,5-dimethyl-2-pyridin-4-ylhexyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 151443430
2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-pyridin-3-ylethanol
CID 59368236
2,8-dimethyl-5-(2-prop-1-en-2-yloxy-2-pyridin-3-ylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 118011538
[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylethyl] pyrrolidine-1-carboxylate
CID 73297061
1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol
CID 159792916

Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-5-(2-methylsulfonyl-2-pyridin-3-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;methane?
The IUPAC name of 2,8-dimethyl-5-(2-methylsulfonyl-2-pyridin-3-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;methane (CID 158396188) is 2,8-dimethyl-5-(2-methylsulfonyl-2-pyridin-3-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;methane.
What is the SMILES notation for 2,8-dimethyl-5-(2-methylsulfonyl-2-pyridin-3-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;methane?
The canonical SMILES for 2,8-dimethyl-5-(2-methylsulfonyl-2-pyridin-3-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;methane is C.Cc1ccc2c(c1)c1c(n2CC(c2cccnc2)S(C)(=O)=O)CCN(C)C1.
What is the InChIKey of 2,8-dimethyl-5-(2-methylsulfonyl-2-pyridin-3-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;methane?
The InChIKey is GXOMYKIJWLGAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S.CH4/c1-15-6-7-19-17(11-15)18-13-23(2)10-8-20(18)24(19)14-21(27(3,25)26)16-5-4-9-22-12-16;/h4-7,9,11-12,21H,8,10,13-14H2,1-3H3;1H4.
What are the key properties of 2,8-dimethyl-5-(2-methylsulfonyl-2-pyridin-3-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;methane?
2,8-dimethyl-5-(2-methylsulfonyl-2-pyridin-3-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;methane has a molecular weight of 399.56 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-5-(2-methylsulfonyl-2-pyridin-3-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;methane is sourced from PubChem (CID 158396188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).