[2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate

C34H33FN2O3 — CID 3918121

IUPAC[2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
SMILESO=C(COC(=O)C1(c2cccc(F)c2)CCCC1)N1N=C2C(=Cc3ccccc3)CCCC2C1c1ccccc1
InChIInChI=1S/C34H33FN2O3/c35-28-17-10-16-27(22-28)34(19-7-8-20-34)33(39)40-23-30(38)37-32(25-13-5-2-6-14-25)29-18-9-15-26(31(29)36-37)21-24-11-3-1-4-12-24/h1-6,10-14,16-17,21-22,29,32H,7-9,15,18-20,23H2
InChIKeySZZYROKIEHGASW-UHFFFAOYSA-N
MW536.65 g/mol
LogP7.00
Rot. Bonds6

About [2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate

[2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 3918121) has the molecular formula C34H33FN2O3 and a molecular weight of 536.65 g/mol. Its IUPAC name is [2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID3918121
Molecular FormulaC34H33FN2O3
Molecular Weight536.65 g/mol
Exact Mass536.25
IUPAC Name[2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
SMILESO=C(COC(=O)C1(c2cccc(F)c2)CCCC1)N1N=C2C(=Cc3ccccc3)CCCC2C1c1ccccc1
InChIInChI=1S/C34H33FN2O3/c35-28-17-10-16-27(22-28)34(19-7-8-20-34)33(39)40-23-30(38)37-32(25-13-5-2-6-14-25)29-18-9-15-26(31(29)36-37)21-24-11-3-1-4-12-24/h1-6,10-14,16-17,21-22,29,32H,7-9,15,18-20,23H2
InChIKeySZZYROKIEHGASW-UHFFFAOYSA-N
XLogP7.00
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.65
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate (CID 3918121) is [2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate is O=C(COC(=O)C1(c2cccc(F)c2)CCCC1)N1N=C2C(=Cc3ccccc3)CCCC2C1c1ccccc1.
What is the InChIKey of [2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is SZZYROKIEHGASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN2O3/c35-28-17-10-16-27(22-28)34(19-7-8-20-34)33(39)40-23-30(38)37-32(25-13-5-2-6-14-25)29-18-9-15-26(31(29)36-37)21-24-11-3-1-4-12-24/h1-6,10-14,16-17,21-22,29,32H,7-9,15,18-20,23H2.
What are the key properties of [2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
[2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 536.65 g/mol, XLogP of 7.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 3918121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).