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

C21H24N2O — CID 11726973

IUPAC9-methyl-2-(3-phenoxypropyl)-3,4-dihydro-1H-pyrido[3,4-b]indole
SMILESCn1c2c(c3ccccc31)CCN(CCCOc1ccccc1)C2
InChIInChI=1S/C21H24N2O/c1-22-20-11-6-5-10-18(20)19-12-14-23(16-21(19)22)13-7-15-24-17-8-3-2-4-9-17/h2-6,8-11H,7,12-16H2,1H3
InChIKeyCCYIBILFEHSIOJ-UHFFFAOYSA-N
MW320.44 g/mol
LogP4.01
Rot. Bonds5

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

9-methyl-2-(3-phenoxypropyl)-3,4-dihydro-1H-pyrido[3,4-b]indole (PubChem CID 11726973) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is 9-methyl-2-(3-phenoxypropyl)-3,4-dihydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name9-methyl-2-(3-phenoxypropyl)-3,4-dihydro-1H-pyrido[3,4-b]indole
PubChem CID11726973
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name9-methyl-2-(3-phenoxypropyl)-3,4-dihydro-1H-pyrido[3,4-b]indole
SMILESCn1c2c(c3ccccc31)CCN(CCCOc1ccccc1)C2
InChIInChI=1S/C21H24N2O/c1-22-20-11-6-5-10-18(20)19-12-14-23(16-21(19)22)13-7-15-24-17-8-3-2-4-9-17/h2-6,8-11H,7,12-16H2,1H3
InChIKeyCCYIBILFEHSIOJ-UHFFFAOYSA-N
XLogP4.01
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-2-(3-phenoxypropyl)-3,4-dihydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 9-methyl-2-(3-phenoxypropyl)-3,4-dihydro-1H-pyrido[3,4-b]indole (CID 11726973) is 9-methyl-2-(3-phenoxypropyl)-3,4-dihydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 9-methyl-2-(3-phenoxypropyl)-3,4-dihydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 9-methyl-2-(3-phenoxypropyl)-3,4-dihydro-1H-pyrido[3,4-b]indole is Cn1c2c(c3ccccc31)CCN(CCCOc1ccccc1)C2.
What is the InChIKey of 9-methyl-2-(3-phenoxypropyl)-3,4-dihydro-1H-pyrido[3,4-b]indole?
The InChIKey is CCYIBILFEHSIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O/c1-22-20-11-6-5-10-18(20)19-12-14-23(16-21(19)22)13-7-15-24-17-8-3-2-4-9-17/h2-6,8-11H,7,12-16H2,1H3.
What are the key properties of 9-methyl-2-(3-phenoxypropyl)-3,4-dihydro-1H-pyrido[3,4-b]indole?
9-methyl-2-(3-phenoxypropyl)-3,4-dihydro-1H-pyrido[3,4-b]indole has a molecular weight of 320.44 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2-(3-phenoxypropyl)-3,4-dihydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 11726973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).