2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

C40H46N6 — CID 164641387

IUPAC2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc(CCn2c3c(c4ccccc42)CN(C)CC3)cn1.Cc1ccc(CCn2c3c(c4ccccc42)CN(C)CC3)cn1
InChIInChI=1S/2C20H23N3/c2*1-15-7-8-16(13-21-15)9-12-23-19-6-4-3-5-17(19)18-14-22(2)11-10-20(18)23/h2*3-8,13H,9-12,14H2,1-2H3
InChIKeyFVPJVVGDYNGPHN-UHFFFAOYSA-N
MW610.85 g/mol
LogP7.15
Rot. Bonds6

About 2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 164641387) has the molecular formula C40H46N6 and a molecular weight of 610.85 g/mol. Its IUPAC name is 2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID164641387
Molecular FormulaC40H46N6
Molecular Weight610.85 g/mol
Exact Mass610.38
IUPAC Name2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc(CCn2c3c(c4ccccc42)CN(C)CC3)cn1.Cc1ccc(CCn2c3c(c4ccccc42)CN(C)CC3)cn1
InChIInChI=1S/2C20H23N3/c2*1-15-7-8-16(13-21-15)9-12-23-19-6-4-3-5-17(19)18-14-22(2)11-10-20(18)23/h2*3-8,13H,9-12,14H2,1-2H3
InChIKeyFVPJVVGDYNGPHN-UHFFFAOYSA-N
XLogP7.15
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.85
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 164641387) is 2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is Cc1ccc(CCn2c3c(c4ccccc42)CN(C)CC3)cn1.Cc1ccc(CCn2c3c(c4ccccc42)CN(C)CC3)cn1.
What is the InChIKey of 2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is FVPJVVGDYNGPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H23N3/c2*1-15-7-8-16(13-21-15)9-12-23-19-6-4-3-5-17(19)18-14-22(2)11-10-20(18)23/h2*3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 610.85 g/mol, XLogP of 7.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 164641387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).