2-(1-benzylindazol-6-yl)-1'-(cyclohexa-1,5-dien-3-yn-1-ylmethyl)-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one

C31H22FN3O — CID 123882587

IUPAC2-(1-benzylindazol-6-yl)-1'-(cyclohexa-1,5-dien-3-yn-1-ylmethyl)-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one
SMILESO=C1N(Cc2cc#ccc2)c2ccc(F)cc2C12CC2c1ccc2cnn(Cc3ccccc3)c2c1
InChIInChI=1S/C31H22FN3O/c32-25-13-14-28-26(16-25)31(30(36)34(28)19-21-7-3-1-4-8-21)17-27(31)23-11-12-24-18-33-35(29(24)15-23)20-22-9-5-2-6-10-22/h2-3,5-16,18,27H,17,19-20H2
InChIKeyFXBDLPJNBSKHFL-UHFFFAOYSA-N
MW471.54 g/mol
LogP5.80
Rot. Bonds5

About 2-(1-benzylindazol-6-yl)-1'-(cyclohexa-1,5-dien-3-yn-1-ylmethyl)-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one

2-(1-benzylindazol-6-yl)-1'-(cyclohexa-1,5-dien-3-yn-1-ylmethyl)-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one (PubChem CID 123882587) has the molecular formula C31H22FN3O and a molecular weight of 471.54 g/mol. Its IUPAC name is 2-(1-benzylindazol-6-yl)-1'-(cyclohexa-1,5-dien-3-yn-1-ylmethyl)-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name2-(1-benzylindazol-6-yl)-1'-(cyclohexa-1,5-dien-3-yn-1-ylmethyl)-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one
PubChem CID123882587
Molecular FormulaC31H22FN3O
Molecular Weight471.54 g/mol
Exact Mass471.17
IUPAC Name2-(1-benzylindazol-6-yl)-1'-(cyclohexa-1,5-dien-3-yn-1-ylmethyl)-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one
SMILESO=C1N(Cc2cc#ccc2)c2ccc(F)cc2C12CC2c1ccc2cnn(Cc3ccccc3)c2c1
InChIInChI=1S/C31H22FN3O/c32-25-13-14-28-26(16-25)31(30(36)34(28)19-21-7-3-1-4-8-21)17-27(31)23-11-12-24-18-33-35(29(24)15-23)20-22-9-5-2-6-10-22/h2-3,5-16,18,27H,17,19-20H2
InChIKeyFXBDLPJNBSKHFL-UHFFFAOYSA-N
XLogP5.80
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.54
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(1-benzylindazol-6-yl)-1'-(cyclohexa-1,5-dien-3-yn-1-ylmethyl)-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one with MolForge

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Related Compounds

(2'S,3R)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-fluorospiro[1H-indole-3,1'-cyclopropane]-2-one
CID 58486277
(1R,2S)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
CID 58486258
(1R*,2S*)-2-(1H-indazol-6-yl)spiro[cyclopropane-1,3'-indolin]-2'-one
CID 58486367
N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-2-phenylacetamide
CID 59251049
(2'R,3R)-2'-(1H-indazol-6-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 58486387
1-[2-Fluoro-4-(1-methyl-1H-pyrazol-4-yl)-benzyl]-1,3-dihydro-indol-2-one
CID 71533547
1-(2-fluoro-4-(1-Methyl-1H-pyrazol-4-yl)benzyl)-1'-Methylspiro[indoline-3,3'-pyrrolidin]-2-one
CID 71570627
1-[[2-Fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1'-methylspiro[indole-3,4'-piperidine]-2-one
CID 71570630
1'-Cyclohexyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 71570776
1'-Ethyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 71570919
1'-(2-Fluoroethyl)-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 71570920
1'-(Cyclobutanecarbonyl)-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 71571063

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylindazol-6-yl)-1'-(cyclohexa-1,5-dien-3-yn-1-ylmethyl)-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one?
The IUPAC name of 2-(1-benzylindazol-6-yl)-1'-(cyclohexa-1,5-dien-3-yn-1-ylmethyl)-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one (CID 123882587) is 2-(1-benzylindazol-6-yl)-1'-(cyclohexa-1,5-dien-3-yn-1-ylmethyl)-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one.
What is the SMILES notation for 2-(1-benzylindazol-6-yl)-1'-(cyclohexa-1,5-dien-3-yn-1-ylmethyl)-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one?
The canonical SMILES for 2-(1-benzylindazol-6-yl)-1'-(cyclohexa-1,5-dien-3-yn-1-ylmethyl)-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one is O=C1N(Cc2cc#ccc2)c2ccc(F)cc2C12CC2c1ccc2cnn(Cc3ccccc3)c2c1.
What is the InChIKey of 2-(1-benzylindazol-6-yl)-1'-(cyclohexa-1,5-dien-3-yn-1-ylmethyl)-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one?
The InChIKey is FXBDLPJNBSKHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22FN3O/c32-25-13-14-28-26(16-25)31(30(36)34(28)19-21-7-3-1-4-8-21)17-27(31)23-11-12-24-18-33-35(29(24)15-23)20-22-9-5-2-6-10-22/h2-3,5-16,18,27H,17,19-20H2.
What are the key properties of 2-(1-benzylindazol-6-yl)-1'-(cyclohexa-1,5-dien-3-yn-1-ylmethyl)-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one?
2-(1-benzylindazol-6-yl)-1'-(cyclohexa-1,5-dien-3-yn-1-ylmethyl)-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one has a molecular weight of 471.54 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylindazol-6-yl)-1'-(cyclohexa-1,5-dien-3-yn-1-ylmethyl)-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one is sourced from PubChem (CID 123882587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).