(2'S,3R)-2'-[3-[(E)-2-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

C30H27FN4O — CID 58486237

IUPAC(2'S,3R)-2'-[3-[(E)-2-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESO=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccc(CN4CC[C@@H](F)C4)cc3)n[nH]c2c1
InChIInChI=1S/C30H27FN4O/c31-22-13-14-35(18-22)17-20-7-5-19(6-8-20)9-12-26-23-11-10-21(15-28(23)34-33-26)25-16-30(25)24-3-1-2-4-27(24)32-29(30)36/h1-12,15,22,25H,13-14,16-18H2,(H,32,36)(H,33,34)/b12-9+/t22-,25+,30+/m1/s1
InChIKeyHYQVDRMLTQMPMN-ABKNGVQNSA-N
MW478.57 g/mol
LogP5.65
Rot. Bonds5

About (2'S,3R)-2'-[3-[(E)-2-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

(2'S,3R)-2'-[3-[(E)-2-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 58486237) has the molecular formula C30H27FN4O and a molecular weight of 478.57 g/mol. Its IUPAC name is (2'S,3R)-2'-[3-[(E)-2-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'S,3R)-2'-[3-[(E)-2-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID58486237
Molecular FormulaC30H27FN4O
Molecular Weight478.57 g/mol
Exact Mass478.22
IUPAC Name(2'S,3R)-2'-[3-[(E)-2-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESO=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccc(CN4CC[C@@H](F)C4)cc3)n[nH]c2c1
InChIInChI=1S/C30H27FN4O/c31-22-13-14-35(18-22)17-20-7-5-19(6-8-20)9-12-26-23-11-10-21(15-28(23)34-33-26)25-16-30(25)24-3-1-2-4-27(24)32-29(30)36/h1-12,15,22,25H,13-14,16-18H2,(H,32,36)(H,33,34)/b12-9+/t22-,25+,30+/m1/s1
InChIKeyHYQVDRMLTQMPMN-ABKNGVQNSA-N
XLogP5.65
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2'S,3R)-2'-[3-[(E)-2-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-2'-[3-[(E)-2-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'S,3R)-2'-[3-[(E)-2-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 58486237) is (2'S,3R)-2'-[3-[(E)-2-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (2'S,3R)-2'-[3-[(E)-2-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'S,3R)-2'-[3-[(E)-2-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccc(CN4CC[C@@H](F)C4)cc3)n[nH]c2c1.
What is the InChIKey of (2'S,3R)-2'-[3-[(E)-2-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is HYQVDRMLTQMPMN-ABKNGVQNSA-N. The full InChI is InChI=1S/C30H27FN4O/c31-22-13-14-35(18-22)17-20-7-5-19(6-8-20)9-12-26-23-11-10-21(15-28(23)34-33-26)25-16-30(25)24-3-1-2-4-27(24)32-29(30)36/h1-12,15,22,25H,13-14,16-18H2,(H,32,36)(H,33,34)/b12-9+/t22-,25+,30+/m1/s1.
What are the key properties of (2'S,3R)-2'-[3-[(E)-2-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3R)-2'-[3-[(E)-2-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 478.57 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-2'-[3-[(E)-2-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 58486237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).