2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

C21H22N2 — CID 59455181

IUPAC2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc(/C=C/n2c3c(c4ccccc42)CN(C)CC3)cc1
InChIInChI=1S/C21H22N2/c1-16-7-9-17(10-8-16)11-14-23-20-6-4-3-5-18(20)19-15-22(2)13-12-21(19)23/h3-11,14H,12-13,15H2,1-2H3/b14-11+
InChIKeyFJOFAQDCTPDUPT-SDNWHVSQSA-N
MW302.42 g/mol
LogP4.57
Rot. Bonds2

About 2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 59455181) has the molecular formula C21H22N2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID59455181
Molecular FormulaC21H22N2
Molecular Weight302.42 g/mol
Exact Mass302.18
IUPAC Name2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc(/C=C/n2c3c(c4ccccc42)CN(C)CC3)cc1
InChIInChI=1S/C21H22N2/c1-16-7-9-17(10-8-16)11-14-23-20-6-4-3-5-18(20)19-15-22(2)13-12-21(19)23/h3-11,14H,12-13,15H2,1-2H3/b14-11+
InChIKeyFJOFAQDCTPDUPT-SDNWHVSQSA-N
XLogP4.57
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 5281035
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Mebhydrolin
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LE-300
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1-Methyl-1H-indole-3-ethylamine
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CID 121896
Avn-101
CID 42631003
Besipirdine
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Nerispirdine
CID 3081185

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 59455181) is 2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is Cc1ccc(/C=C/n2c3c(c4ccccc42)CN(C)CC3)cc1.
What is the InChIKey of 2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is FJOFAQDCTPDUPT-SDNWHVSQSA-N. The full InChI is InChI=1S/C21H22N2/c1-16-7-9-17(10-8-16)11-14-23-20-6-4-3-5-18(20)19-15-22(2)13-12-21(19)23/h3-11,14H,12-13,15H2,1-2H3/b14-11+.
What are the key properties of 2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 302.42 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 59455181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).