1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C18H18N2 — CID 3352505

IUPAC1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1
InChIInChI=1S/C18H18N2/c1-12-6-8-13(9-7-12)17-18-15(10-11-19-17)14-4-2-3-5-16(14)20-18/h2-9,17,19-20H,10-11H2,1H3
InChIKeyLDNGMLUUTSJXLN-UHFFFAOYSA-N
MW262.36 g/mol
LogP3.71
Rot. Bonds1

About 1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 3352505) has the molecular formula C18H18N2 and a molecular weight of 262.36 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID3352505
Molecular FormulaC18H18N2
Molecular Weight262.36 g/mol
Exact Mass262.15
IUPAC Name1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1
InChIInChI=1S/C18H18N2/c1-12-6-8-13(9-7-12)17-18-15(10-11-19-17)14-4-2-3-5-16(14)20-18/h2-9,17,19-20H,10-11H2,1H3
InChIKeyLDNGMLUUTSJXLN-UHFFFAOYSA-N
XLogP3.71
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 3352505) is 1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is Cc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is LDNGMLUUTSJXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2/c1-12-6-8-13(9-7-12)17-18-15(10-11-19-17)14-4-2-3-5-16(14)20-18/h2-9,17,19-20H,10-11H2,1H3.
What are the key properties of 1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 262.36 g/mol, XLogP of 3.71, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 3352505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).