4-[(1S,2R)-1'-[[6-(2-cyclopropylsulfonylacetyl)-2-pyridinyl]methyl]-2'-oxospiro[cyclopropane-2,3'-indole]-1-yl]benzonitrile

C28H23N3O4S — CID 58305272

IUPAC4-[(1S,2R)-1'-[[6-(2-cyclopropylsulfonylacetyl)-2-pyridinyl]methyl]-2'-oxospiro[cyclopropane-2,3'-indole]-1-yl]benzonitrile
SMILESN#Cc1ccc([C@@H]2C[C@@]23C(=O)N(Cc2cccc(C(=O)CS(=O)(=O)C4CC4)n2)c2ccccc23)cc1
InChIInChI=1S/C28H23N3O4S/c29-15-18-8-10-19(11-9-18)23-14-28(23)22-5-1-2-7-25(22)31(27(28)33)16-20-4-3-6-24(30-20)26(32)17-36(34,35)21-12-13-21/h1-11,21,23H,12-14,16-17H2/t23-,28-/m0/s1
InChIKeyBOTKGYWOMVXOFS-FIPFOOKPSA-N
MW497.58 g/mol
LogP3.69
Rot. Bonds7

About 4-[(1S,2R)-1'-[[6-(2-cyclopropylsulfonylacetyl)-2-pyridinyl]methyl]-2'-oxospiro[cyclopropane-2,3'-indole]-1-yl]benzonitrile

4-[(1S,2R)-1'-[[6-(2-cyclopropylsulfonylacetyl)-2-pyridinyl]methyl]-2'-oxospiro[cyclopropane-2,3'-indole]-1-yl]benzonitrile (PubChem CID 58305272) has the molecular formula C28H23N3O4S and a molecular weight of 497.58 g/mol. Its IUPAC name is 4-[(1S,2R)-1'-[[6-(2-cyclopropylsulfonylacetyl)-2-pyridinyl]methyl]-2'-oxospiro[cyclopropane-2,3'-indole]-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(1S,2R)-1'-[[6-(2-cyclopropylsulfonylacetyl)-2-pyridinyl]methyl]-2'-oxospiro[cyclopropane-2,3'-indole]-1-yl]benzonitrile
PubChem CID58305272
Molecular FormulaC28H23N3O4S
Molecular Weight497.58 g/mol
Exact Mass497.14
IUPAC Name4-[(1S,2R)-1'-[[6-(2-cyclopropylsulfonylacetyl)-2-pyridinyl]methyl]-2'-oxospiro[cyclopropane-2,3'-indole]-1-yl]benzonitrile
SMILESN#Cc1ccc([C@@H]2C[C@@]23C(=O)N(Cc2cccc(C(=O)CS(=O)(=O)C4CC4)n2)c2ccccc23)cc1
InChIInChI=1S/C28H23N3O4S/c29-15-18-8-10-19(11-9-18)23-14-28(23)22-5-1-2-7-25(22)31(27(28)33)16-20-4-3-6-24(30-20)26(32)17-36(34,35)21-12-13-21/h1-11,21,23H,12-14,16-17H2/t23-,28-/m0/s1
InChIKeyBOTKGYWOMVXOFS-FIPFOOKPSA-N
XLogP3.69
TPSA108.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-1'-[[6-(2-cyclopropylsulfonylacetyl)-2-pyridinyl]methyl]-2'-oxospiro[cyclopropane-2,3'-indole]-1-yl]benzonitrile?
The IUPAC name of 4-[(1S,2R)-1'-[[6-(2-cyclopropylsulfonylacetyl)-2-pyridinyl]methyl]-2'-oxospiro[cyclopropane-2,3'-indole]-1-yl]benzonitrile (CID 58305272) is 4-[(1S,2R)-1'-[[6-(2-cyclopropylsulfonylacetyl)-2-pyridinyl]methyl]-2'-oxospiro[cyclopropane-2,3'-indole]-1-yl]benzonitrile.
What is the SMILES notation for 4-[(1S,2R)-1'-[[6-(2-cyclopropylsulfonylacetyl)-2-pyridinyl]methyl]-2'-oxospiro[cyclopropane-2,3'-indole]-1-yl]benzonitrile?
The canonical SMILES for 4-[(1S,2R)-1'-[[6-(2-cyclopropylsulfonylacetyl)-2-pyridinyl]methyl]-2'-oxospiro[cyclopropane-2,3'-indole]-1-yl]benzonitrile is N#Cc1ccc([C@@H]2C[C@@]23C(=O)N(Cc2cccc(C(=O)CS(=O)(=O)C4CC4)n2)c2ccccc23)cc1.
What is the InChIKey of 4-[(1S,2R)-1'-[[6-(2-cyclopropylsulfonylacetyl)-2-pyridinyl]methyl]-2'-oxospiro[cyclopropane-2,3'-indole]-1-yl]benzonitrile?
The InChIKey is BOTKGYWOMVXOFS-FIPFOOKPSA-N. The full InChI is InChI=1S/C28H23N3O4S/c29-15-18-8-10-19(11-9-18)23-14-28(23)22-5-1-2-7-25(22)31(27(28)33)16-20-4-3-6-24(30-20)26(32)17-36(34,35)21-12-13-21/h1-11,21,23H,12-14,16-17H2/t23-,28-/m0/s1.
What are the key properties of 4-[(1S,2R)-1'-[[6-(2-cyclopropylsulfonylacetyl)-2-pyridinyl]methyl]-2'-oxospiro[cyclopropane-2,3'-indole]-1-yl]benzonitrile?
4-[(1S,2R)-1'-[[6-(2-cyclopropylsulfonylacetyl)-2-pyridinyl]methyl]-2'-oxospiro[cyclopropane-2,3'-indole]-1-yl]benzonitrile has a molecular weight of 497.58 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-1'-[[6-(2-cyclopropylsulfonylacetyl)-2-pyridinyl]methyl]-2'-oxospiro[cyclopropane-2,3'-indole]-1-yl]benzonitrile is sourced from PubChem (CID 58305272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).