1-methyl-2-(2-methylsulfonylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C15H20N2O2S — CID 47287679

IUPAC1-methyl-2-(2-methylsulfonylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCC1c2[nH]c3ccccc3c2CCN1CCS(C)(=O)=O
InChIInChI=1S/C15H20N2O2S/c1-11-15-13(12-5-3-4-6-14(12)16-15)7-8-17(11)9-10-20(2,18)19/h3-6,11,16H,7-10H2,1-2H3
InChIKeyACBGECLTPVVLMK-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.13
Rot. Bonds3

About 1-methyl-2-(2-methylsulfonylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

1-methyl-2-(2-methylsulfonylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 47287679) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 1-methyl-2-(2-methylsulfonylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-methyl-2-(2-methylsulfonylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID47287679
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name1-methyl-2-(2-methylsulfonylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCC1c2[nH]c3ccccc3c2CCN1CCS(C)(=O)=O
InChIInChI=1S/C15H20N2O2S/c1-11-15-13(12-5-3-4-6-14(12)16-15)7-8-17(11)9-10-20(2,18)19/h3-6,11,16H,7-10H2,1-2H3
InChIKeyACBGECLTPVVLMK-UHFFFAOYSA-N
XLogP2.13
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94208009
(1S)-1-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 95988361
N,N-diethyl-4-[(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfonyl]benzenesulfonamide
CID 23820201
N-[2-(2,6-difluorophenyl)ethyl]-2-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]acetamide
CID 97024925
N-acetyl-N-ethyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 118884588
2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 83756423
(1R)-1-methyl-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 975742
(2-methylpyrazol-3-yl)-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 94825109
1-(2,5-dimethoxyphenyl)-2-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanol
CID 46968066
(2S)-2-methoxy-1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94200995
2-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 12666884
(1R)-1-methyl-N-(2-morpholin-4-ylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 94678301

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2-methylsulfonylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1-methyl-2-(2-methylsulfonylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 47287679) is 1-methyl-2-(2-methylsulfonylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1-methyl-2-(2-methylsulfonylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-methyl-2-(2-methylsulfonylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is CC1c2[nH]c3ccccc3c2CCN1CCS(C)(=O)=O.
What is the InChIKey of 1-methyl-2-(2-methylsulfonylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is ACBGECLTPVVLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-11-15-13(12-5-3-4-6-14(12)16-15)7-8-17(11)9-10-20(2,18)19/h3-6,11,16H,7-10H2,1-2H3.
What are the key properties of 1-methyl-2-(2-methylsulfonylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-methyl-2-(2-methylsulfonylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 292.40 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2-methylsulfonylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 47287679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).