N-[(Z)-2-[[3-[(E)-hept-3-en-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]methylsulfanyl]ethenyl]methanimine

C18H23N3S — CID 143396207

IUPACN-[(Z)-2-[[3-[(E)-hept-3-en-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]methylsulfanyl]ethenyl]methanimine
SMILESC=N/C=C\SCc1ccc2c(/C(=C/CC)CCC)c[nH]c2n1
InChIInChI=1S/C18H23N3S/c1-4-6-14(7-5-2)17-12-20-18-16(17)9-8-15(21-18)13-22-11-10-19-3/h6,8-12H,3-5,7,13H2,1-2H3,(H,20,21)/b11-10-,14-6+
InChIKeyUZZSKRMCAFZBDB-LHLGXNNJSA-N
MW313.47 g/mol
LogP5.56
Rot. Bonds8

About N-[(Z)-2-[[3-[(E)-hept-3-en-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]methylsulfanyl]ethenyl]methanimine

N-[(Z)-2-[[3-[(E)-hept-3-en-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]methylsulfanyl]ethenyl]methanimine (PubChem CID 143396207) has the molecular formula C18H23N3S and a molecular weight of 313.47 g/mol. Its IUPAC name is N-[(Z)-2-[[3-[(E)-hept-3-en-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]methylsulfanyl]ethenyl]methanimine.

Molecular Properties

Compound NameN-[(Z)-2-[[3-[(E)-hept-3-en-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]methylsulfanyl]ethenyl]methanimine
PubChem CID143396207
Molecular FormulaC18H23N3S
Molecular Weight313.47 g/mol
Exact Mass313.16
IUPAC NameN-[(Z)-2-[[3-[(E)-hept-3-en-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]methylsulfanyl]ethenyl]methanimine
SMILESC=N/C=C\SCc1ccc2c(/C(=C/CC)CCC)c[nH]c2n1
InChIInChI=1S/C18H23N3S/c1-4-6-14(7-5-2)17-12-20-18-16(17)9-8-15(21-18)13-22-11-10-19-3/h6,8-12H,3-5,7,13H2,1-2H3,(H,20,21)/b11-10-,14-6+
InChIKeyUZZSKRMCAFZBDB-LHLGXNNJSA-N
XLogP5.56
TPSA41.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.47
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-[[3-[(E)-hept-3-en-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]methylsulfanyl]ethenyl]methanimine?
The IUPAC name of N-[(Z)-2-[[3-[(E)-hept-3-en-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]methylsulfanyl]ethenyl]methanimine (CID 143396207) is N-[(Z)-2-[[3-[(E)-hept-3-en-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]methylsulfanyl]ethenyl]methanimine.
What is the SMILES notation for N-[(Z)-2-[[3-[(E)-hept-3-en-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]methylsulfanyl]ethenyl]methanimine?
The canonical SMILES for N-[(Z)-2-[[3-[(E)-hept-3-en-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]methylsulfanyl]ethenyl]methanimine is C=N/C=C\SCc1ccc2c(/C(=C/CC)CCC)c[nH]c2n1.
What is the InChIKey of N-[(Z)-2-[[3-[(E)-hept-3-en-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]methylsulfanyl]ethenyl]methanimine?
The InChIKey is UZZSKRMCAFZBDB-LHLGXNNJSA-N. The full InChI is InChI=1S/C18H23N3S/c1-4-6-14(7-5-2)17-12-20-18-16(17)9-8-15(21-18)13-22-11-10-19-3/h6,8-12H,3-5,7,13H2,1-2H3,(H,20,21)/b11-10-,14-6+.
What are the key properties of N-[(Z)-2-[[3-[(E)-hept-3-en-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]methylsulfanyl]ethenyl]methanimine?
N-[(Z)-2-[[3-[(E)-hept-3-en-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]methylsulfanyl]ethenyl]methanimine has a molecular weight of 313.47 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-[[3-[(E)-hept-3-en-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]methylsulfanyl]ethenyl]methanimine is sourced from PubChem (CID 143396207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).