2-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-thiane]

C16H20N2S — CID 10468482

IUPAC2-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-thiane]
SMILESCN1CCc2c([nH]c3ccccc23)C12CCSCC2
InChIInChI=1S/C16H20N2S/c1-18-9-6-13-12-4-2-3-5-14(12)17-15(13)16(18)7-10-19-11-8-16/h2-5,17H,6-11H2,1H3
InChIKeyNHXRJZNWDJWGKO-UHFFFAOYSA-N
MW272.42 g/mol
LogP3.38
Rot. Bonds

About 2-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-thiane]

2-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-thiane] (PubChem CID 10468482) has the molecular formula C16H20N2S and a molecular weight of 272.42 g/mol. Its IUPAC name is 2-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-thiane].

Molecular Properties

Compound Name2-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-thiane]
PubChem CID10468482
Molecular FormulaC16H20N2S
Molecular Weight272.42 g/mol
Exact Mass272.13
IUPAC Name2-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-thiane]
SMILESCN1CCc2c([nH]c3ccccc23)C12CCSCC2
InChIInChI=1S/C16H20N2S/c1-18-9-6-13-12-4-2-3-5-14(12)17-15(13)16(18)7-10-19-11-8-16/h2-5,17H,6-11H2,1H3
InChIKeyNHXRJZNWDJWGKO-UHFFFAOYSA-N
XLogP3.38
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-thiane] with MolForge

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Related Compounds

spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-thiane]
CID 10332756
3-ethyl-3-methyl-2,4-dihydro-1H-cyclopenta[b]indole
CID 45098939
(3S,12bS)-3,12b-dimethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine
CID 800127
(1S)-1-methyl-11,12,14,21-tetrahydro-3H-yohimban
CID 162788262
ethyl spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-carboxylate
CID 143235035
1-ethyl-12b-methyl-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carbaldehyde
CID 90688689
1'-benzyl-2-(2-pyrrolidin-1-ylethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]
CID 3076353
1-(1-ethyl-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)ethanone
CID 73294070
(1R)-1-iodo-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole
CID 71178701
2,5-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaene
CID 72722580
1'-benzylspiro[2,4-dihydro-1H-cyclopenta[b]indole-3,4'-piperidine]
CID 70155622
(11bR)-11b-methyl-6,11-dihydro-5H-indolizino[8,7-b]indol-3-one
CID 23789353

Frequently Asked Questions

What is the IUPAC name of 2-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-thiane]?
The IUPAC name of 2-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-thiane] (CID 10468482) is 2-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-thiane].
What is the SMILES notation for 2-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-thiane]?
The canonical SMILES for 2-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-thiane] is CN1CCc2c([nH]c3ccccc23)C12CCSCC2.
What is the InChIKey of 2-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-thiane]?
The InChIKey is NHXRJZNWDJWGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S/c1-18-9-6-13-12-4-2-3-5-14(12)17-15(13)16(18)7-10-19-11-8-16/h2-5,17H,6-11H2,1H3.
What are the key properties of 2-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-thiane]?
2-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-thiane] has a molecular weight of 272.42 g/mol, XLogP of 3.38, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-thiane] is sourced from PubChem (CID 10468482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).