1-cyclobutyl-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C16H20N2 — CID 141010505

IUPAC1-cyclobutyl-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCc1ccc2[nH]c3c(c2c1)CCNC3C1CCC1
InChIInChI=1S/C16H20N2/c1-10-5-6-14-13(9-10)12-7-8-17-15(16(12)18-14)11-3-2-4-11/h5-6,9,11,15,17-18H,2-4,7-8H2,1H3
InChIKeyOIWYCIYGQVOBCX-UHFFFAOYSA-N
MW240.35 g/mol
LogP3.46
Rot. Bonds1

About 1-cyclobutyl-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

1-cyclobutyl-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 141010505) has the molecular formula C16H20N2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 1-cyclobutyl-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-cyclobutyl-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID141010505
Molecular FormulaC16H20N2
Molecular Weight240.35 g/mol
Exact Mass240.16
IUPAC Name1-cyclobutyl-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCc1ccc2[nH]c3c(c2c1)CCNC3C1CCC1
InChIInChI=1S/C16H20N2/c1-10-5-6-14-13(9-10)12-7-8-17-15(16(12)18-14)11-3-2-4-11/h5-6,9,11,15,17-18H,2-4,7-8H2,1H3
InChIKeyOIWYCIYGQVOBCX-UHFFFAOYSA-N
XLogP3.46
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.46
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 1-cyclobutyl-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 1-cyclobutyl-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 141010505) is 1-cyclobutyl-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-cyclobutyl-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 1-cyclobutyl-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is Cc1ccc2[nH]c3c(c2c1)CCNC3C1CCC1.
What is the InChIKey of 1-cyclobutyl-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is OIWYCIYGQVOBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2/c1-10-5-6-14-13(9-10)12-7-8-17-15(16(12)18-14)11-3-2-4-11/h5-6,9,11,15,17-18H,2-4,7-8H2,1H3.
What are the key properties of 1-cyclobutyl-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
1-cyclobutyl-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 240.35 g/mol, XLogP of 3.46, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 141010505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).