9-(3-phenylpropyl)-1,2,3,4-tetrahydropyrido[3,4-b]indole

C20H22N2 — CID 66587884

IUPAC9-(3-phenylpropyl)-1,2,3,4-tetrahydropyrido[3,4-b]indole
SMILESc1ccc(CCCn2c3c(c4ccccc42)CCNC3)cc1
InChIInChI=1S/C20H22N2/c1-2-7-16(8-3-1)9-6-14-22-19-11-5-4-10-17(19)18-12-13-21-15-20(18)22/h1-5,7-8,10-11,21H,6,9,12-15H2
InChIKeyIZCCJTJWLMOAQA-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.92
Rot. Bonds4

About 9-(3-phenylpropyl)-1,2,3,4-tetrahydropyrido[3,4-b]indole

9-(3-phenylpropyl)-1,2,3,4-tetrahydropyrido[3,4-b]indole (PubChem CID 66587884) has the molecular formula C20H22N2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 9-(3-phenylpropyl)-1,2,3,4-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name9-(3-phenylpropyl)-1,2,3,4-tetrahydropyrido[3,4-b]indole
PubChem CID66587884
Molecular FormulaC20H22N2
Molecular Weight290.41 g/mol
Exact Mass290.18
IUPAC Name9-(3-phenylpropyl)-1,2,3,4-tetrahydropyrido[3,4-b]indole
SMILESc1ccc(CCCn2c3c(c4ccccc42)CCNC3)cc1
InChIInChI=1S/C20H22N2/c1-2-7-16(8-3-1)9-6-14-22-19-11-5-4-10-17(19)18-12-13-21-15-20(18)22/h1-5,7-8,10-11,21H,6,9,12-15H2
InChIKeyIZCCJTJWLMOAQA-UHFFFAOYSA-N
XLogP3.92
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3-phenylpropyl)-1,2,3,4-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 9-(3-phenylpropyl)-1,2,3,4-tetrahydropyrido[3,4-b]indole (CID 66587884) is 9-(3-phenylpropyl)-1,2,3,4-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 9-(3-phenylpropyl)-1,2,3,4-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 9-(3-phenylpropyl)-1,2,3,4-tetrahydropyrido[3,4-b]indole is c1ccc(CCCn2c3c(c4ccccc42)CCNC3)cc1.
What is the InChIKey of 9-(3-phenylpropyl)-1,2,3,4-tetrahydropyrido[3,4-b]indole?
The InChIKey is IZCCJTJWLMOAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2/c1-2-7-16(8-3-1)9-6-14-22-19-11-5-4-10-17(19)18-12-13-21-15-20(18)22/h1-5,7-8,10-11,21H,6,9,12-15H2.
What are the key properties of 9-(3-phenylpropyl)-1,2,3,4-tetrahydropyrido[3,4-b]indole?
9-(3-phenylpropyl)-1,2,3,4-tetrahydropyrido[3,4-b]indole has a molecular weight of 290.41 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-phenylpropyl)-1,2,3,4-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 66587884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).