ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-dimethylpyrrolo[2,3-b]pyridine

C17H22N2 — CID 143631633

IUPACethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-dimethylpyrrolo[2,3-b]pyridine
SMILESC=C/C=C(\C=C)c1c(C)c2cccnc2n1C.CC
InChIInChI=1S/C15H16N2.C2H6/c1-5-8-12(6-2)14-11(3)13-9-7-10-16-15(13)17(14)4;1-2/h5-10H,1-2H2,3-4H3;1-2H3/b12-8+;
InChIKeyGGBWRFDAQZQZIE-MXZHIVQLSA-N
MW254.38 g/mol
LogP4.66
Rot. Bonds3

About ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-dimethylpyrrolo[2,3-b]pyridine

ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-dimethylpyrrolo[2,3-b]pyridine (PubChem CID 143631633) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-dimethylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Nameethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-dimethylpyrrolo[2,3-b]pyridine
PubChem CID143631633
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Nameethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-dimethylpyrrolo[2,3-b]pyridine
SMILESC=C/C=C(\C=C)c1c(C)c2cccnc2n1C.CC
InChIInChI=1S/C15H16N2.C2H6/c1-5-8-12(6-2)14-11(3)13-9-7-10-16-15(13)17(14)4;1-2/h5-10H,1-2H2,3-4H3;1-2H3/b12-8+;
InChIKeyGGBWRFDAQZQZIE-MXZHIVQLSA-N
XLogP4.66
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 54.66
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

2-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-dimethylpyrrolo[2,3-b]pyridine
CID 143631634
9-methylpyrido[2,3-b]indole
CID 12596580
4-hydroxy-1,3-dimethyl-1,8-naphthyridin-2-one
CID 54702806
ethane;9-methylpyrido[2,3-b]indole;propane
CID 171072564
5,7,9-trimethylpyrido[2,3-b]indole
CID 20672284
1,2-dimethylpyrrolo[2,3-b]pyridin-3-amine
CID 82415409
N-[(Z)-2-(1,3-dimethylpyrrolo[2,3-b]pyridin-2-yl)ethenyl]formamide
CID 142114011
4-imino-1,3-dimethylpyrido[2,3-d]pyrimidine-2-thione
CID 12730702
ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methylpyridine
CID 142353727
6-bromo-9-methylpyrido[2,3-b]indole
CID 19439810
ethane;[(3E)-hexa-1,3,5-trien-3-yl]benzene;molecular hydrogen
CID 142347036
10-[(3E)-hexa-1,3,5-trien-3-yl]phenanthro[9,10-b]pyrazine
CID 143847567

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-dimethylpyrrolo[2,3-b]pyridine?
The IUPAC name of ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-dimethylpyrrolo[2,3-b]pyridine (CID 143631633) is ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-dimethylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-dimethylpyrrolo[2,3-b]pyridine?
The canonical SMILES for ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-dimethylpyrrolo[2,3-b]pyridine is C=C/C=C(\C=C)c1c(C)c2cccnc2n1C.CC.
What is the InChIKey of ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-dimethylpyrrolo[2,3-b]pyridine?
The InChIKey is GGBWRFDAQZQZIE-MXZHIVQLSA-N. The full InChI is InChI=1S/C15H16N2.C2H6/c1-5-8-12(6-2)14-11(3)13-9-7-10-16-15(13)17(14)4;1-2/h5-10H,1-2H2,3-4H3;1-2H3/b12-8+;.
What are the key properties of ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-dimethylpyrrolo[2,3-b]pyridine?
ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-dimethylpyrrolo[2,3-b]pyridine has a molecular weight of 254.38 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-dimethylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 143631633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).