(1R,3S)-1,3-dimethyl-6-methylsulfanyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C14H18N2S — CID 125482199

IUPAC(1R,3S)-1,3-dimethyl-6-methylsulfanyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCSc1ccc2[nH]c3c(c2c1)C[C@H](C)N[C@@H]3C
InChIInChI=1S/C14H18N2S/c1-8-6-12-11-7-10(17-3)4-5-13(11)16-14(12)9(2)15-8/h4-5,7-9,15-16H,6H2,1-3H3/t8-,9+/m0/s1
InChIKeyHXKWUSWJDWAUEK-DTWKUNHWSA-N
MW246.38 g/mol
LogP3.48
Rot. Bonds1

About (1R,3S)-1,3-dimethyl-6-methylsulfanyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

(1R,3S)-1,3-dimethyl-6-methylsulfanyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 125482199) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is (1R,3S)-1,3-dimethyl-6-methylsulfanyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name(1R,3S)-1,3-dimethyl-6-methylsulfanyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID125482199
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name(1R,3S)-1,3-dimethyl-6-methylsulfanyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCSc1ccc2[nH]c3c(c2c1)C[C@H](C)N[C@@H]3C
InChIInChI=1S/C14H18N2S/c1-8-6-12-11-7-10(17-3)4-5-13(11)16-14(12)9(2)15-8/h4-5,7-9,15-16H,6H2,1-3H3/t8-,9+/m0/s1
InChIKeyHXKWUSWJDWAUEK-DTWKUNHWSA-N
XLogP3.48
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3S)-1,3-dimethyl-6-methylsulfanyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole with MolForge

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Launch Full Analysis

Related Compounds

(1S,3R)-6-fluoro-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 124706683
(1S,3S)-6-methoxy-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 125482234
(1R,3R)-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 670862
formic acid;methanol;6-methoxy-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 142993285
6-methoxy-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 84638099
1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbaldehyde
CID 174709494
2-methyl-5-methylsulfanyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 73350387
(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 15674747
4-[4-[(1S,3S)-6-methoxy-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]morpholine
CID 139446491
(1R,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbohydrazide
CID 156772304
methyl (1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
CID 140799629
1-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)ethanone
CID 24844851

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1,3-dimethyl-6-methylsulfanyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of (1R,3S)-1,3-dimethyl-6-methylsulfanyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 125482199) is (1R,3S)-1,3-dimethyl-6-methylsulfanyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for (1R,3S)-1,3-dimethyl-6-methylsulfanyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for (1R,3S)-1,3-dimethyl-6-methylsulfanyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is CSc1ccc2[nH]c3c(c2c1)C[C@H](C)N[C@@H]3C.
What is the InChIKey of (1R,3S)-1,3-dimethyl-6-methylsulfanyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is HXKWUSWJDWAUEK-DTWKUNHWSA-N. The full InChI is InChI=1S/C14H18N2S/c1-8-6-12-11-7-10(17-3)4-5-13(11)16-14(12)9(2)15-8/h4-5,7-9,15-16H,6H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of (1R,3S)-1,3-dimethyl-6-methylsulfanyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
(1R,3S)-1,3-dimethyl-6-methylsulfanyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 246.38 g/mol, XLogP of 3.48, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1,3-dimethyl-6-methylsulfanyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 125482199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).