(1S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C12H14N2 — CID 704991

IUPAC(1S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESC[C@@H]1NCCc2c1[nH]c1ccccc21
InChIInChI=1S/C12H14N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,8,13-14H,6-7H2,1H3/t8-/m0/s1
InChIKeyLPIJOZBIVDCQTE-QMMMGPOBSA-N
MW186.26 g/mol
LogP2.37
Rot. Bonds

About (1S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

(1S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 704991) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is (1S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name(1S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID704991
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name(1S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESC[C@@H]1NCCc2c1[nH]c1ccccc21
InChIInChI=1S/C12H14N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,8,13-14H,6-7H2,1H3/t8-/m0/s1
InChIKeyLPIJOZBIVDCQTE-QMMMGPOBSA-N
XLogP2.37
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of (1S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 704991) is (1S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for (1S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for (1S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is C[C@@H]1NCCc2c1[nH]c1ccccc21.
What is the InChIKey of (1S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is LPIJOZBIVDCQTE-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,8,13-14H,6-7H2,1H3/t8-/m0/s1.
What are the key properties of (1S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
(1S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 186.26 g/mol, XLogP of 2.37, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 704991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).