(1R,2S)-1'-benzyl-2-(1-benzylindazol-6-yl)-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one

C31H24FN3O — CID 58486133

IUPAC(1R,2S)-1'-benzyl-2-(1-benzylindazol-6-yl)-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one
SMILESO=C1N(Cc2ccccc2)c2ccc(F)cc2[C@]12C[C@H]2c1ccc2cnn(Cc3ccccc3)c2c1
InChIInChI=1S/C31H24FN3O/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/h1-16,18,27H,17,19-20H2/t27-,31-/m0/s1
InChIKeyGKGUJUCULFKXLA-DHIFEGFHSA-N
MW473.55 g/mol
LogP6.20
Rot. Bonds5

About (1R,2S)-1'-benzyl-2-(1-benzylindazol-6-yl)-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one

(1R,2S)-1'-benzyl-2-(1-benzylindazol-6-yl)-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one (PubChem CID 58486133) has the molecular formula C31H24FN3O and a molecular weight of 473.55 g/mol. Its IUPAC name is (1R,2S)-1'-benzyl-2-(1-benzylindazol-6-yl)-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name(1R,2S)-1'-benzyl-2-(1-benzylindazol-6-yl)-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one
PubChem CID58486133
Molecular FormulaC31H24FN3O
Molecular Weight473.55 g/mol
Exact Mass473.19
IUPAC Name(1R,2S)-1'-benzyl-2-(1-benzylindazol-6-yl)-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one
SMILESO=C1N(Cc2ccccc2)c2ccc(F)cc2[C@]12C[C@H]2c1ccc2cnn(Cc3ccccc3)c2c1
InChIInChI=1S/C31H24FN3O/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/h1-16,18,27H,17,19-20H2/t27-,31-/m0/s1
InChIKeyGKGUJUCULFKXLA-DHIFEGFHSA-N
XLogP6.20
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1'-benzyl-2-(1-benzylindazol-6-yl)-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one?
The IUPAC name of (1R,2S)-1'-benzyl-2-(1-benzylindazol-6-yl)-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one (CID 58486133) is (1R,2S)-1'-benzyl-2-(1-benzylindazol-6-yl)-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one.
What is the SMILES notation for (1R,2S)-1'-benzyl-2-(1-benzylindazol-6-yl)-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one?
The canonical SMILES for (1R,2S)-1'-benzyl-2-(1-benzylindazol-6-yl)-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one is O=C1N(Cc2ccccc2)c2ccc(F)cc2[C@]12C[C@H]2c1ccc2cnn(Cc3ccccc3)c2c1.
What is the InChIKey of (1R,2S)-1'-benzyl-2-(1-benzylindazol-6-yl)-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one?
The InChIKey is GKGUJUCULFKXLA-DHIFEGFHSA-N. The full InChI is InChI=1S/C31H24FN3O/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/h1-16,18,27H,17,19-20H2/t27-,31-/m0/s1.
What are the key properties of (1R,2S)-1'-benzyl-2-(1-benzylindazol-6-yl)-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one?
(1R,2S)-1'-benzyl-2-(1-benzylindazol-6-yl)-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one has a molecular weight of 473.55 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1'-benzyl-2-(1-benzylindazol-6-yl)-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one is sourced from PubChem (CID 58486133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).