N-[(4-ethylphenyl)methyl]-1-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]ethenamine

C31H28N4S — CID 142037666

IUPACN-[(4-ethylphenyl)methyl]-1-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]ethenamine
SMILESC=C(NCc1ccc(CC)cc1)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C31H28N4S/c1-3-23-11-13-24(14-12-23)21-33-22(2)27-9-4-5-10-31(27)36-26-16-17-28-29(34-35-30(28)20-26)18-15-25-8-6-7-19-32-25/h4-20,33H,2-3,21H2,1H3,(H,34,35)/b18-15+
InChIKeySDOZPDNPFWOIQY-OBGWFSINSA-N
MW488.66 g/mol
LogP7.60
Rot. Bonds9

About N-[(4-ethylphenyl)methyl]-1-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]ethenamine

N-[(4-ethylphenyl)methyl]-1-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]ethenamine (PubChem CID 142037666) has the molecular formula C31H28N4S and a molecular weight of 488.66 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-1-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]ethenamine.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-1-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]ethenamine
PubChem CID142037666
Molecular FormulaC31H28N4S
Molecular Weight488.66 g/mol
Exact Mass488.20
IUPAC NameN-[(4-ethylphenyl)methyl]-1-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]ethenamine
SMILESC=C(NCc1ccc(CC)cc1)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C31H28N4S/c1-3-23-11-13-24(14-12-23)21-33-22(2)27-9-4-5-10-31(27)36-26-16-17-28-29(34-35-30(28)20-26)18-15-25-8-6-7-19-32-25/h4-20,33H,2-3,21H2,1H3,(H,34,35)/b18-15+
InChIKeySDOZPDNPFWOIQY-OBGWFSINSA-N
XLogP7.60
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.66
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]-1-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]ethenamine?
The IUPAC name of N-[(4-ethylphenyl)methyl]-1-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]ethenamine (CID 142037666) is N-[(4-ethylphenyl)methyl]-1-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]ethenamine.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-1-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]ethenamine?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-1-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]ethenamine is C=C(NCc1ccc(CC)cc1)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-1-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]ethenamine?
The InChIKey is SDOZPDNPFWOIQY-OBGWFSINSA-N. The full InChI is InChI=1S/C31H28N4S/c1-3-23-11-13-24(14-12-23)21-33-22(2)27-9-4-5-10-31(27)36-26-16-17-28-29(34-35-30(28)20-26)18-15-25-8-6-7-19-32-25/h4-20,33H,2-3,21H2,1H3,(H,34,35)/b18-15+.
What are the key properties of N-[(4-ethylphenyl)methyl]-1-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]ethenamine?
N-[(4-ethylphenyl)methyl]-1-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]ethenamine has a molecular weight of 488.66 g/mol, XLogP of 7.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-1-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]ethenamine is sourced from PubChem (CID 142037666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).