(Z)-2-[7-(cyclohexylmethyl)-3aH-pyrrolo[2,3-c]pyridin-3-yl]-N-ethylbut-2-en-1-imine;ethane

C22H33N3 — CID 143756250

IUPAC(Z)-2-[7-(cyclohexylmethyl)-3aH-pyrrolo[2,3-c]pyridin-3-yl]-N-ethylbut-2-en-1-imine;ethane
SMILESC/C=C(\C=N\CC)C1=CN=C2C(CC3CCCCC3)=NC=CC12.CC
InChIInChI=1S/C20H27N3.C2H6/c1-3-16(13-21-4-2)18-14-23-20-17(18)10-11-22-19(20)12-15-8-6-5-7-9-15;1-2/h3,10-11,13-15,17H,4-9,12H2,1-2H3;1-2H3/b16-3+,21-13+;
InChIKeyCUGIZYODKLBVLQ-IBSMQJKWSA-N
MW339.53 g/mol
LogP5.94
Rot. Bonds5

About (Z)-2-[7-(cyclohexylmethyl)-3aH-pyrrolo[2,3-c]pyridin-3-yl]-N-ethylbut-2-en-1-imine;ethane

(Z)-2-[7-(cyclohexylmethyl)-3aH-pyrrolo[2,3-c]pyridin-3-yl]-N-ethylbut-2-en-1-imine;ethane (PubChem CID 143756250) has the molecular formula C22H33N3 and a molecular weight of 339.53 g/mol. Its IUPAC name is (Z)-2-[7-(cyclohexylmethyl)-3aH-pyrrolo[2,3-c]pyridin-3-yl]-N-ethylbut-2-en-1-imine;ethane.

Molecular Properties

Compound Name(Z)-2-[7-(cyclohexylmethyl)-3aH-pyrrolo[2,3-c]pyridin-3-yl]-N-ethylbut-2-en-1-imine;ethane
PubChem CID143756250
Molecular FormulaC22H33N3
Molecular Weight339.53 g/mol
Exact Mass339.27
IUPAC Name(Z)-2-[7-(cyclohexylmethyl)-3aH-pyrrolo[2,3-c]pyridin-3-yl]-N-ethylbut-2-en-1-imine;ethane
SMILESC/C=C(\C=N\CC)C1=CN=C2C(CC3CCCCC3)=NC=CC12.CC
InChIInChI=1S/C20H27N3.C2H6/c1-3-16(13-21-4-2)18-14-23-20-17(18)10-11-22-19(20)12-15-8-6-5-7-9-15;1-2/h3,10-11,13-15,17H,4-9,12H2,1-2H3;1-2H3/b16-3+,21-13+;
InChIKeyCUGIZYODKLBVLQ-IBSMQJKWSA-N
XLogP5.94
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.53
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(4E,5Z)-4-ethylidene-7-methyl-3-methylideneocta-5,7-dienyl]cyclohexane;5-[3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]-2,3-dihydropyridine
CID 143484811
8,9,10,11-Tetrahydro-7h-7,11-propanonaphtho-[1,8-bc][1,5]diazocine
CID 155387797
(E)-N,3-bis(ethenyl)-4-hexyldec-2-en-1-imine
CID 126626433
(E)-N,3-bis(ethenyl)-4-pentyldec-2-en-1-imine
CID 126626559
2,4-dimethyl-N-[(2Z,4Z)-3-(prop-1-en-2-yliminomethyl)hepta-2,4-dien-4-yl]dec-1-en-3-imine
CID 126660744
(3E,4Z)-3,4-di(ethylidene)-2-(6-pent-2-enylcyclohexa-1,3-dien-1-yl)pyridine
CID 132096050
(2Z)-N-ethenyl-3-hexyl-2-prop-2-enylidenenonan-1-imine
CID 134185779
(2E)-2-(1-cyclohexyl-3-methylbut-2-enylidene)-4-hexyl-1-methylpyrimidine
CID 134386277
N-[(1E,4E,6Z)-4-(4-cyclohexylpent-4-en-2-yl)-2,5-dimethylnona-1,4,6,8-tetraenyl]ethanimine
CID 135228780
N-[(E)-2-[6-(4-cyclohexylbutan-2-yl)-3-methylcyclohexa-1,5-dien-1-yl]prop-1-enyl]ethanimine
CID 135228844
(2Z)-N-ethenyl-3-pentyl-2-prop-2-enylidenenonan-1-imine
CID 135254369
(E)-N,3-bis(ethenyl)-4-hexylundec-2-en-1-imine
CID 138705416

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[7-(cyclohexylmethyl)-3aH-pyrrolo[2,3-c]pyridin-3-yl]-N-ethylbut-2-en-1-imine;ethane?
The IUPAC name of (Z)-2-[7-(cyclohexylmethyl)-3aH-pyrrolo[2,3-c]pyridin-3-yl]-N-ethylbut-2-en-1-imine;ethane (CID 143756250) is (Z)-2-[7-(cyclohexylmethyl)-3aH-pyrrolo[2,3-c]pyridin-3-yl]-N-ethylbut-2-en-1-imine;ethane.
What is the SMILES notation for (Z)-2-[7-(cyclohexylmethyl)-3aH-pyrrolo[2,3-c]pyridin-3-yl]-N-ethylbut-2-en-1-imine;ethane?
The canonical SMILES for (Z)-2-[7-(cyclohexylmethyl)-3aH-pyrrolo[2,3-c]pyridin-3-yl]-N-ethylbut-2-en-1-imine;ethane is C/C=C(\C=N\CC)C1=CN=C2C(CC3CCCCC3)=NC=CC12.CC.
What is the InChIKey of (Z)-2-[7-(cyclohexylmethyl)-3aH-pyrrolo[2,3-c]pyridin-3-yl]-N-ethylbut-2-en-1-imine;ethane?
The InChIKey is CUGIZYODKLBVLQ-IBSMQJKWSA-N. The full InChI is InChI=1S/C20H27N3.C2H6/c1-3-16(13-21-4-2)18-14-23-20-17(18)10-11-22-19(20)12-15-8-6-5-7-9-15;1-2/h3,10-11,13-15,17H,4-9,12H2,1-2H3;1-2H3/b16-3+,21-13+;.
What are the key properties of (Z)-2-[7-(cyclohexylmethyl)-3aH-pyrrolo[2,3-c]pyridin-3-yl]-N-ethylbut-2-en-1-imine;ethane?
(Z)-2-[7-(cyclohexylmethyl)-3aH-pyrrolo[2,3-c]pyridin-3-yl]-N-ethylbut-2-en-1-imine;ethane has a molecular weight of 339.53 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[7-(cyclohexylmethyl)-3aH-pyrrolo[2,3-c]pyridin-3-yl]-N-ethylbut-2-en-1-imine;ethane is sourced from PubChem (CID 143756250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).