9-[2-(6-methyl-3-pyridinyl)ethyl]-3-propyl-1,2,3,4-tetrahydropyrido[3,4-b]indole

C22H27N3 — CID 3048089

IUPAC9-[2-(6-methyl-3-pyridinyl)ethyl]-3-propyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
SMILESCCCC1Cc2c(n(CCc3ccc(C)nc3)c3ccccc23)CN1
InChIInChI=1S/C22H27N3/c1-3-6-18-13-20-19-7-4-5-8-21(19)25(22(20)15-24-18)12-11-17-10-9-16(2)23-14-17/h4-5,7-10,14,18,24H,3,6,11-13,15H2,1-2H3
InChIKeyYNYNUTVLZJKTLZ-UHFFFAOYSA-N
MW333.48 g/mol
LogP4.40
Rot. Bonds5

About 9-[2-(6-methyl-3-pyridinyl)ethyl]-3-propyl-1,2,3,4-tetrahydropyrido[3,4-b]indole

9-[2-(6-methyl-3-pyridinyl)ethyl]-3-propyl-1,2,3,4-tetrahydropyrido[3,4-b]indole (PubChem CID 3048089) has the molecular formula C22H27N3 and a molecular weight of 333.48 g/mol. Its IUPAC name is 9-[2-(6-methyl-3-pyridinyl)ethyl]-3-propyl-1,2,3,4-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name9-[2-(6-methyl-3-pyridinyl)ethyl]-3-propyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
PubChem CID3048089
Molecular FormulaC22H27N3
Molecular Weight333.48 g/mol
Exact Mass333.22
IUPAC Name9-[2-(6-methyl-3-pyridinyl)ethyl]-3-propyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
SMILESCCCC1Cc2c(n(CCc3ccc(C)nc3)c3ccccc23)CN1
InChIInChI=1S/C22H27N3/c1-3-6-18-13-20-19-7-4-5-8-21(19)25(22(20)15-24-18)12-11-17-10-9-16(2)23-14-17/h4-5,7-10,14,18,24H,3,6,11-13,15H2,1-2H3
InChIKeyYNYNUTVLZJKTLZ-UHFFFAOYSA-N
XLogP4.40
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 54.40
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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Frequently Asked Questions

What is the IUPAC name of 9-[2-(6-methyl-3-pyridinyl)ethyl]-3-propyl-1,2,3,4-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 9-[2-(6-methyl-3-pyridinyl)ethyl]-3-propyl-1,2,3,4-tetrahydropyrido[3,4-b]indole (CID 3048089) is 9-[2-(6-methyl-3-pyridinyl)ethyl]-3-propyl-1,2,3,4-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 9-[2-(6-methyl-3-pyridinyl)ethyl]-3-propyl-1,2,3,4-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 9-[2-(6-methyl-3-pyridinyl)ethyl]-3-propyl-1,2,3,4-tetrahydropyrido[3,4-b]indole is CCCC1Cc2c(n(CCc3ccc(C)nc3)c3ccccc23)CN1.
What is the InChIKey of 9-[2-(6-methyl-3-pyridinyl)ethyl]-3-propyl-1,2,3,4-tetrahydropyrido[3,4-b]indole?
The InChIKey is YNYNUTVLZJKTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3/c1-3-6-18-13-20-19-7-4-5-8-21(19)25(22(20)15-24-18)12-11-17-10-9-16(2)23-14-17/h4-5,7-10,14,18,24H,3,6,11-13,15H2,1-2H3.
What are the key properties of 9-[2-(6-methyl-3-pyridinyl)ethyl]-3-propyl-1,2,3,4-tetrahydropyrido[3,4-b]indole?
9-[2-(6-methyl-3-pyridinyl)ethyl]-3-propyl-1,2,3,4-tetrahydropyrido[3,4-b]indole has a molecular weight of 333.48 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(6-methyl-3-pyridinyl)ethyl]-3-propyl-1,2,3,4-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 3048089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).