2,8-dimethyl-5-[(E)-3-(4-methylphenyl)prop-2-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

C23H26N2 — CID 67312399

IUPAC2,8-dimethyl-5-[(E)-3-(4-methylphenyl)prop-2-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc(/C=C/Cn2c3c(c4cc(C)ccc42)CN(C)CC3)cc1
InChIInChI=1S/C23H26N2/c1-17-6-9-19(10-7-17)5-4-13-25-22-11-8-18(2)15-20(22)21-16-24(3)14-12-23(21)25/h4-11,15H,12-14,16H2,1-3H3/b5-4+
InChIKeySHMKINVFEUFJFP-SNAWJCMRSA-N
MW330.48 g/mol
LogP4.96
Rot. Bonds3

About 2,8-dimethyl-5-[(E)-3-(4-methylphenyl)prop-2-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

2,8-dimethyl-5-[(E)-3-(4-methylphenyl)prop-2-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 67312399) has the molecular formula C23H26N2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 2,8-dimethyl-5-[(E)-3-(4-methylphenyl)prop-2-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name2,8-dimethyl-5-[(E)-3-(4-methylphenyl)prop-2-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID67312399
Molecular FormulaC23H26N2
Molecular Weight330.48 g/mol
Exact Mass330.21
IUPAC Name2,8-dimethyl-5-[(E)-3-(4-methylphenyl)prop-2-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc(/C=C/Cn2c3c(c4cc(C)ccc42)CN(C)CC3)cc1
InChIInChI=1S/C23H26N2/c1-17-6-9-19(10-7-17)5-4-13-25-22-11-8-18(2)15-20(22)21-16-24(3)14-12-23(21)25/h4-11,15H,12-14,16H2,1-3H3/b5-4+
InChIKeySHMKINVFEUFJFP-SNAWJCMRSA-N
XLogP4.96
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 54.96
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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Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-5-[(E)-3-(4-methylphenyl)prop-2-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 2,8-dimethyl-5-[(E)-3-(4-methylphenyl)prop-2-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 67312399) is 2,8-dimethyl-5-[(E)-3-(4-methylphenyl)prop-2-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 2,8-dimethyl-5-[(E)-3-(4-methylphenyl)prop-2-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 2,8-dimethyl-5-[(E)-3-(4-methylphenyl)prop-2-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is Cc1ccc(/C=C/Cn2c3c(c4cc(C)ccc42)CN(C)CC3)cc1.
What is the InChIKey of 2,8-dimethyl-5-[(E)-3-(4-methylphenyl)prop-2-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is SHMKINVFEUFJFP-SNAWJCMRSA-N. The full InChI is InChI=1S/C23H26N2/c1-17-6-9-19(10-7-17)5-4-13-25-22-11-8-18(2)15-20(22)21-16-24(3)14-12-23(21)25/h4-11,15H,12-14,16H2,1-3H3/b5-4+.
What are the key properties of 2,8-dimethyl-5-[(E)-3-(4-methylphenyl)prop-2-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
2,8-dimethyl-5-[(E)-3-(4-methylphenyl)prop-2-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 330.48 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-5-[(E)-3-(4-methylphenyl)prop-2-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 67312399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).