3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-9-methylpyrido[3,4-b]indole

C19H18N2 — CID 134402088

IUPAC3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-9-methylpyrido[3,4-b]indole
SMILESC=C/C=C\C=C(/C)c1cc2c3ccccc3n(C)c2cn1
InChIInChI=1S/C19H18N2/c1-4-5-6-9-14(2)17-12-16-15-10-7-8-11-18(15)21(3)19(16)13-20-17/h4-13H,1H2,2-3H3/b6-5-,14-9+
InChIKeyWHDRKRJQKBLPPA-HMLIUESASA-N
MW274.37 g/mol
LogP4.87
Rot. Bonds3

About 3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-9-methylpyrido[3,4-b]indole

3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-9-methylpyrido[3,4-b]indole (PubChem CID 134402088) has the molecular formula C19H18N2 and a molecular weight of 274.37 g/mol. Its IUPAC name is 3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-9-methylpyrido[3,4-b]indole.

Molecular Properties

Compound Name3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-9-methylpyrido[3,4-b]indole
PubChem CID134402088
Molecular FormulaC19H18N2
Molecular Weight274.37 g/mol
Exact Mass274.15
IUPAC Name3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-9-methylpyrido[3,4-b]indole
SMILESC=C/C=C\C=C(/C)c1cc2c3ccccc3n(C)c2cn1
InChIInChI=1S/C19H18N2/c1-4-5-6-9-14(2)17-12-16-15-10-7-8-11-18(15)21(3)19(16)13-20-17/h4-13H,1H2,2-3H3/b6-5-,14-9+
InChIKeyWHDRKRJQKBLPPA-HMLIUESASA-N
XLogP4.87
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

9-hepta-2,4,6-trien-2-ylcarbazole
CID 123951292
9-methyl-3-pyridin-2-ylpyrido[3,4-b]indole
CID 70800051
ethyl 3-(9-methylpyrido[3,4-b]indol-3-yl)-3-oxopropanoate
CID 90148338
ethane;bis(9-methylcarbazole)
CID 159710949
(Z)-but-2-ene;ethane;9-methylcarbazole;prop-1-ene
CID 144690725
ethane;9-methylcarbazole;triphenylene
CID 142356751
3-[9-[4-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole
CID 146321991
9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylphenyl]phenyl]carbazole
CID 166739384
9-methyl-3,6-bis(9-phenylcarbazol-3-yl)carbazole;(3Z)-penta-1,3-diene
CID 144919850
N-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-9-naphthalen-2-ylcarbazol-3-amine
CID 129103361
2-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]pyridine
CID 88984684
12-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]-11-pyridin-2-ylindolo[2,3-a]carbazole
CID 163432923

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-9-methylpyrido[3,4-b]indole?
The IUPAC name of 3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-9-methylpyrido[3,4-b]indole (CID 134402088) is 3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-9-methylpyrido[3,4-b]indole.
What is the SMILES notation for 3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-9-methylpyrido[3,4-b]indole?
The canonical SMILES for 3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-9-methylpyrido[3,4-b]indole is C=C/C=C\C=C(/C)c1cc2c3ccccc3n(C)c2cn1.
What is the InChIKey of 3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-9-methylpyrido[3,4-b]indole?
The InChIKey is WHDRKRJQKBLPPA-HMLIUESASA-N. The full InChI is InChI=1S/C19H18N2/c1-4-5-6-9-14(2)17-12-16-15-10-7-8-11-18(15)21(3)19(16)13-20-17/h4-13H,1H2,2-3H3/b6-5-,14-9+.
What are the key properties of 3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-9-methylpyrido[3,4-b]indole?
3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-9-methylpyrido[3,4-b]indole has a molecular weight of 274.37 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-9-methylpyrido[3,4-b]indole is sourced from PubChem (CID 134402088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).