3-[(E)-2-phenylethenyl]-5-pyridin-4-yl-6-pyrrolidin-1-yl-1H-indazole

C24H22N4 — CID 46886344

IUPAC3-[(E)-2-phenylethenyl]-5-pyridin-4-yl-6-pyrrolidin-1-yl-1H-indazole
SMILESC(=C/c1n[nH]c2cc(N3CCCC3)c(-c3ccncc3)cc12)\c1ccccc1
InChIInChI=1S/C24H22N4/c1-2-6-18(7-3-1)8-9-22-21-16-20(19-10-12-25-13-11-19)24(17-23(21)27-26-22)28-14-4-5-15-28/h1-3,6-13,16-17H,4-5,14-15H2,(H,26,27)/b9-8+
InChIKeyFHSKCOBLBQSSQE-CMDGGOBGSA-N
MW366.47 g/mol
LogP5.40
Rot. Bonds4

About 3-[(E)-2-phenylethenyl]-5-pyridin-4-yl-6-pyrrolidin-1-yl-1H-indazole

3-[(E)-2-phenylethenyl]-5-pyridin-4-yl-6-pyrrolidin-1-yl-1H-indazole (PubChem CID 46886344) has the molecular formula C24H22N4 and a molecular weight of 366.47 g/mol. Its IUPAC name is 3-[(E)-2-phenylethenyl]-5-pyridin-4-yl-6-pyrrolidin-1-yl-1H-indazole.

Molecular Properties

Compound Name3-[(E)-2-phenylethenyl]-5-pyridin-4-yl-6-pyrrolidin-1-yl-1H-indazole
PubChem CID46886344
Molecular FormulaC24H22N4
Molecular Weight366.47 g/mol
Exact Mass366.18
IUPAC Name3-[(E)-2-phenylethenyl]-5-pyridin-4-yl-6-pyrrolidin-1-yl-1H-indazole
SMILESC(=C/c1n[nH]c2cc(N3CCCC3)c(-c3ccncc3)cc12)\c1ccccc1
InChIInChI=1S/C24H22N4/c1-2-6-18(7-3-1)8-9-22-21-16-20(19-10-12-25-13-11-19)24(17-23(21)27-26-22)28-14-4-5-15-28/h1-3,6-13,16-17H,4-5,14-15H2,(H,26,27)/b9-8+
InChIKeyFHSKCOBLBQSSQE-CMDGGOBGSA-N
XLogP5.40
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.47
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-phenylethenyl]-5-pyridin-4-yl-6-pyrrolidin-1-yl-1H-indazole?
The IUPAC name of 3-[(E)-2-phenylethenyl]-5-pyridin-4-yl-6-pyrrolidin-1-yl-1H-indazole (CID 46886344) is 3-[(E)-2-phenylethenyl]-5-pyridin-4-yl-6-pyrrolidin-1-yl-1H-indazole.
What is the SMILES notation for 3-[(E)-2-phenylethenyl]-5-pyridin-4-yl-6-pyrrolidin-1-yl-1H-indazole?
The canonical SMILES for 3-[(E)-2-phenylethenyl]-5-pyridin-4-yl-6-pyrrolidin-1-yl-1H-indazole is C(=C/c1n[nH]c2cc(N3CCCC3)c(-c3ccncc3)cc12)\c1ccccc1.
What is the InChIKey of 3-[(E)-2-phenylethenyl]-5-pyridin-4-yl-6-pyrrolidin-1-yl-1H-indazole?
The InChIKey is FHSKCOBLBQSSQE-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H22N4/c1-2-6-18(7-3-1)8-9-22-21-16-20(19-10-12-25-13-11-19)24(17-23(21)27-26-22)28-14-4-5-15-28/h1-3,6-13,16-17H,4-5,14-15H2,(H,26,27)/b9-8+.
What are the key properties of 3-[(E)-2-phenylethenyl]-5-pyridin-4-yl-6-pyrrolidin-1-yl-1H-indazole?
3-[(E)-2-phenylethenyl]-5-pyridin-4-yl-6-pyrrolidin-1-yl-1H-indazole has a molecular weight of 366.47 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-phenylethenyl]-5-pyridin-4-yl-6-pyrrolidin-1-yl-1H-indazole is sourced from PubChem (CID 46886344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).