2-benzyl-3-methyl-5-(3-phenylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole

C28H30N2 — CID 142759302

IUPAC2-benzyl-3-methyl-5-(3-phenylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCC1Cc2c(c3ccccc3n2CCCc2ccccc2)CN1Cc1ccccc1
InChIInChI=1S/C28H30N2/c1-22-19-28-26(21-29(22)20-24-13-6-3-7-14-24)25-16-8-9-17-27(25)30(28)18-10-15-23-11-4-2-5-12-23/h2-9,11-14,16-17,22H,10,15,18-21H2,1H3
InChIKeyGLQGPJFPRZIIDC-UHFFFAOYSA-N
MW394.56 g/mol
LogP6.22
Rot. Bonds6

About 2-benzyl-3-methyl-5-(3-phenylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole

2-benzyl-3-methyl-5-(3-phenylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 142759302) has the molecular formula C28H30N2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 2-benzyl-3-methyl-5-(3-phenylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name2-benzyl-3-methyl-5-(3-phenylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID142759302
Molecular FormulaC28H30N2
Molecular Weight394.56 g/mol
Exact Mass394.24
IUPAC Name2-benzyl-3-methyl-5-(3-phenylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCC1Cc2c(c3ccccc3n2CCCc2ccccc2)CN1Cc1ccccc1
InChIInChI=1S/C28H30N2/c1-22-19-28-26(21-29(22)20-24-13-6-3-7-14-24)25-16-8-9-17-27(25)30(28)18-10-15-23-11-4-2-5-12-23/h2-9,11-14,16-17,22H,10,15,18-21H2,1H3
InChIKeyGLQGPJFPRZIIDC-UHFFFAOYSA-N
XLogP6.22
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-chloro-2-ethyl-3-methyl-5-(3-phenylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 142759060
2-ethyl-6-fluoro-3-methyl-5-(3-phenylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 142759617
2-ethyl-3,8-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 51030754
2-ethyl-3,6-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 51030938
9-(3-phenylpropyl)-1,2,3,4-tetrahydropyrido[3,4-b]indole
CID 66587884
8-chloro-2-ethyl-3-methyl-5-[2-(3-methylphenyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 142759098
5-[2-(4-chlorophenyl)ethyl]-2-ethyl-3,6-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 142759318
6-fluoro-2,3-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 51029651
8-methoxy-1,2,3-trimethyl-5-(3-phenylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 142759561
2-ethyl-3,6-dimethyl-5-[2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 142759480
16-methyl-9-(3-phenylpropyl)-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene
CID 142759487
2-ethyl-6-fluoro-3,9-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 51029742

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-methyl-5-(3-phenylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 2-benzyl-3-methyl-5-(3-phenylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 142759302) is 2-benzyl-3-methyl-5-(3-phenylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 2-benzyl-3-methyl-5-(3-phenylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 2-benzyl-3-methyl-5-(3-phenylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole is CC1Cc2c(c3ccccc3n2CCCc2ccccc2)CN1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-methyl-5-(3-phenylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is GLQGPJFPRZIIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2/c1-22-19-28-26(21-29(22)20-24-13-6-3-7-14-24)25-16-8-9-17-27(25)30(28)18-10-15-23-11-4-2-5-12-23/h2-9,11-14,16-17,22H,10,15,18-21H2,1H3.
What are the key properties of 2-benzyl-3-methyl-5-(3-phenylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
2-benzyl-3-methyl-5-(3-phenylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 394.56 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-methyl-5-(3-phenylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 142759302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).