9-[(E)-2-(3,4-dimethylphenyl)prop-1-enyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole

C24H28N2 — CID 122625815

IUPAC9-[(E)-2-(3,4-dimethylphenyl)prop-1-enyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole
SMILESC/C(=C\n1c2c(c3cc(C)ccc31)CCN(C)C2)c1ccc(C)c(C)c1
InChIInChI=1S/C24H28N2/c1-16-6-9-23-22(12-16)21-10-11-25(5)15-24(21)26(23)14-19(4)20-8-7-17(2)18(3)13-20/h6-9,12-14H,10-11,15H2,1-5H3/b19-14+
InChIKeyUOCUZMAZFJSOFM-XMHGGMMESA-N
MW344.50 g/mol
LogP5.57
Rot. Bonds2

About 9-[(E)-2-(3,4-dimethylphenyl)prop-1-enyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole

9-[(E)-2-(3,4-dimethylphenyl)prop-1-enyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole (PubChem CID 122625815) has the molecular formula C24H28N2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 9-[(E)-2-(3,4-dimethylphenyl)prop-1-enyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name9-[(E)-2-(3,4-dimethylphenyl)prop-1-enyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole
PubChem CID122625815
Molecular FormulaC24H28N2
Molecular Weight344.50 g/mol
Exact Mass344.23
IUPAC Name9-[(E)-2-(3,4-dimethylphenyl)prop-1-enyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole
SMILESC/C(=C\n1c2c(c3cc(C)ccc31)CCN(C)C2)c1ccc(C)c(C)c1
InChIInChI=1S/C24H28N2/c1-16-6-9-23-22(12-16)21-10-11-25(5)15-24(21)26(23)14-19(4)20-8-7-17(2)18(3)13-20/h6-9,12-14H,10-11,15H2,1-5H3/b19-14+
InChIKeyUOCUZMAZFJSOFM-XMHGGMMESA-N
XLogP5.57
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-[(E)-2-(3,4-dimethylphenyl)prop-1-enyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 9-[(E)-2-(3,4-dimethylphenyl)prop-1-enyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole (CID 122625815) is 9-[(E)-2-(3,4-dimethylphenyl)prop-1-enyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 9-[(E)-2-(3,4-dimethylphenyl)prop-1-enyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 9-[(E)-2-(3,4-dimethylphenyl)prop-1-enyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole is C/C(=C\n1c2c(c3cc(C)ccc31)CCN(C)C2)c1ccc(C)c(C)c1.
What is the InChIKey of 9-[(E)-2-(3,4-dimethylphenyl)prop-1-enyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole?
The InChIKey is UOCUZMAZFJSOFM-XMHGGMMESA-N. The full InChI is InChI=1S/C24H28N2/c1-16-6-9-23-22(12-16)21-10-11-25(5)15-24(21)26(23)14-19(4)20-8-7-17(2)18(3)13-20/h6-9,12-14H,10-11,15H2,1-5H3/b19-14+.
What are the key properties of 9-[(E)-2-(3,4-dimethylphenyl)prop-1-enyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole?
9-[(E)-2-(3,4-dimethylphenyl)prop-1-enyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole has a molecular weight of 344.50 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(E)-2-(3,4-dimethylphenyl)prop-1-enyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 122625815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).