1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indole

C29H26N2O — CID 44562911

IUPAC1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indole
SMILESCOc1ccc(/C=C/c2nccc3c4ccccc4n(CCCc4ccccc4)c23)cc1
InChIInChI=1S/C29H26N2O/c1-32-24-16-13-23(14-17-24)15-18-27-29-26(19-20-30-27)25-11-5-6-12-28(25)31(29)21-7-10-22-8-3-2-4-9-22/h2-6,8-9,11-20H,7,10,21H2,1H3/b18-15+
InChIKeyOIMUADDHJPNKBR-OBGWFSINSA-N
MW418.54 g/mol
LogP7.00
Rot. Bonds7

About 1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indole

1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indole (PubChem CID 44562911) has the molecular formula C29H26N2O and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indole
PubChem CID44562911
Molecular FormulaC29H26N2O
Molecular Weight418.54 g/mol
Exact Mass418.20
IUPAC Name1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indole
SMILESCOc1ccc(/C=C/c2nccc3c4ccccc4n(CCCc4ccccc4)c23)cc1
InChIInChI=1S/C29H26N2O/c1-32-24-16-13-23(14-17-24)15-18-27-29-26(19-20-30-27)25-11-5-6-12-28(25)31(29)21-7-10-22-8-3-2-4-9-22/h2-6,8-9,11-20H,7,10,21H2,1H3/b18-15+
InChIKeyOIMUADDHJPNKBR-OBGWFSINSA-N
XLogP7.00
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indole?
The IUPAC name of 1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indole (CID 44562911) is 1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indole.
What is the SMILES notation for 1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indole?
The canonical SMILES for 1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indole is COc1ccc(/C=C/c2nccc3c4ccccc4n(CCCc4ccccc4)c23)cc1.
What is the InChIKey of 1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indole?
The InChIKey is OIMUADDHJPNKBR-OBGWFSINSA-N. The full InChI is InChI=1S/C29H26N2O/c1-32-24-16-13-23(14-17-24)15-18-27-29-26(19-20-30-27)25-11-5-6-12-28(25)31(29)21-7-10-22-8-3-2-4-9-22/h2-6,8-9,11-20H,7,10,21H2,1H3/b18-15+.
What are the key properties of 1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indole?
1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indole has a molecular weight of 418.54 g/mol, XLogP of 7.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indole is sourced from PubChem (CID 44562911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).