2-cyclopropyl-9-[2-fluoro-2-(4-methoxyphenyl)propyl]-6-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole

C25H29FN2O — CID 51037183

IUPAC2-cyclopropyl-9-[2-fluoro-2-(4-methoxyphenyl)propyl]-6-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole
SMILESCOc1ccc(C(C)(F)Cn2c3c(c4cc(C)ccc42)CCN(C2CC2)C3)cc1
InChIInChI=1S/C25H29FN2O/c1-17-4-11-23-22(14-17)21-12-13-27(19-7-8-19)15-24(21)28(23)16-25(2,26)18-5-9-20(29-3)10-6-18/h4-6,9-11,14,19H,7-8,12-13,15-16H2,1-3H3
InChIKeyUJNBZVCUAHQMNR-UHFFFAOYSA-N
MW392.52 g/mol
LogP5.36
Rot. Bonds5

About 2-cyclopropyl-9-[2-fluoro-2-(4-methoxyphenyl)propyl]-6-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole

2-cyclopropyl-9-[2-fluoro-2-(4-methoxyphenyl)propyl]-6-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole (PubChem CID 51037183) has the molecular formula C25H29FN2O and a molecular weight of 392.52 g/mol. Its IUPAC name is 2-cyclopropyl-9-[2-fluoro-2-(4-methoxyphenyl)propyl]-6-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name2-cyclopropyl-9-[2-fluoro-2-(4-methoxyphenyl)propyl]-6-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole
PubChem CID51037183
Molecular FormulaC25H29FN2O
Molecular Weight392.52 g/mol
Exact Mass392.23
IUPAC Name2-cyclopropyl-9-[2-fluoro-2-(4-methoxyphenyl)propyl]-6-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole
SMILESCOc1ccc(C(C)(F)Cn2c3c(c4cc(C)ccc42)CCN(C2CC2)C3)cc1
InChIInChI=1S/C25H29FN2O/c1-17-4-11-23-22(14-17)21-12-13-27(19-7-8-19)15-24(21)28(23)16-25(2,26)18-5-9-20(29-3)10-6-18/h4-6,9-11,14,19H,7-8,12-13,15-16H2,1-3H3
InChIKeyUJNBZVCUAHQMNR-UHFFFAOYSA-N
XLogP5.36
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 55.36
H-Bond Donors ≤ 50
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 2-cyclopropyl-9-[2-fluoro-2-(4-methoxyphenyl)propyl]-6-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 2-cyclopropyl-9-[2-fluoro-2-(4-methoxyphenyl)propyl]-6-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole (CID 51037183) is 2-cyclopropyl-9-[2-fluoro-2-(4-methoxyphenyl)propyl]-6-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 2-cyclopropyl-9-[2-fluoro-2-(4-methoxyphenyl)propyl]-6-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 2-cyclopropyl-9-[2-fluoro-2-(4-methoxyphenyl)propyl]-6-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole is COc1ccc(C(C)(F)Cn2c3c(c4cc(C)ccc42)CCN(C2CC2)C3)cc1.
What is the InChIKey of 2-cyclopropyl-9-[2-fluoro-2-(4-methoxyphenyl)propyl]-6-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole?
The InChIKey is UJNBZVCUAHQMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O/c1-17-4-11-23-22(14-17)21-12-13-27(19-7-8-19)15-24(21)28(23)16-25(2,26)18-5-9-20(29-3)10-6-18/h4-6,9-11,14,19H,7-8,12-13,15-16H2,1-3H3.
What are the key properties of 2-cyclopropyl-9-[2-fluoro-2-(4-methoxyphenyl)propyl]-6-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole?
2-cyclopropyl-9-[2-fluoro-2-(4-methoxyphenyl)propyl]-6-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole has a molecular weight of 392.52 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-9-[2-fluoro-2-(4-methoxyphenyl)propyl]-6-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 51037183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).