5-(2-cyclohexa-1,3-dien-1-ylpropyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole

C22H28N2 — CID 143825900

IUPAC5-(2-cyclohexa-1,3-dien-1-ylpropyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc2c(c1)c1c(n2CC(C)C2=CC=CCC2)CCN(C)C1
InChIInChI=1S/C22H28N2/c1-16-9-10-21-19(13-16)20-15-23(3)12-11-22(20)24(21)14-17(2)18-7-5-4-6-8-18/h4-5,7,9-10,13,17H,6,8,11-12,14-15H2,1-3H3
InChIKeyJRDSXWSTTXNAQE-UHFFFAOYSA-N
MW320.48 g/mol
LogP4.85
Rot. Bonds3

About 5-(2-cyclohexa-1,3-dien-1-ylpropyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole

5-(2-cyclohexa-1,3-dien-1-ylpropyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 143825900) has the molecular formula C22H28N2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 5-(2-cyclohexa-1,3-dien-1-ylpropyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name5-(2-cyclohexa-1,3-dien-1-ylpropyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID143825900
Molecular FormulaC22H28N2
Molecular Weight320.48 g/mol
Exact Mass320.23
IUPAC Name5-(2-cyclohexa-1,3-dien-1-ylpropyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc2c(c1)c1c(n2CC(C)C2=CC=CCC2)CCN(C)C1
InChIInChI=1S/C22H28N2/c1-16-9-10-21-19(13-16)20-15-23(3)12-11-22(20)24(21)14-17(2)18-7-5-4-6-8-18/h4-5,7,9-10,13,17H,6,8,11-12,14-15H2,1-3H3
InChIKeyJRDSXWSTTXNAQE-UHFFFAOYSA-N
XLogP4.85
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 54.85
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

5-(5,5-dimethyl-2-pyridin-4-ylhexyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 151443430
5-[2-(4-ethylphenyl)ethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 58147048
4-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-N,N-dimethyl-3-pyridin-4-ylbutan-1-amine;methane
CID 158933310
2,8-dimethyl-5-[(E)-3-(4-methylphenyl)prop-2-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 67312399
3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-N,N-dimethyl-2-pyridin-4-ylpropanamide
CID 71275661
[4-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propyl]phenyl]phosphane
CID 70843063
2,8-dimethyl-5-(2-methylsulfonyl-2-pyridin-3-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;methane
CID 158396188
1-[4-[(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]-2-hydroxyethanone
CID 157324412
2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;ethane
CID 143998170
tert-butyl 3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropanoate;methane
CID 158497005
N-tert-butyl-3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropanamide;methane
CID 162051484
[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylethyl] pyrrolidine-1-carboxylate
CID 73297061

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclohexa-1,3-dien-1-ylpropyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 5-(2-cyclohexa-1,3-dien-1-ylpropyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 143825900) is 5-(2-cyclohexa-1,3-dien-1-ylpropyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 5-(2-cyclohexa-1,3-dien-1-ylpropyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 5-(2-cyclohexa-1,3-dien-1-ylpropyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole is Cc1ccc2c(c1)c1c(n2CC(C)C2=CC=CCC2)CCN(C)C1.
What is the InChIKey of 5-(2-cyclohexa-1,3-dien-1-ylpropyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is JRDSXWSTTXNAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2/c1-16-9-10-21-19(13-16)20-15-23(3)12-11-22(20)24(21)14-17(2)18-7-5-4-6-8-18/h4-5,7,9-10,13,17H,6,8,11-12,14-15H2,1-3H3.
What are the key properties of 5-(2-cyclohexa-1,3-dien-1-ylpropyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
5-(2-cyclohexa-1,3-dien-1-ylpropyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 320.48 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclohexa-1,3-dien-1-ylpropyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 143825900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).