(2'R)-6'-fluoro-2'-[(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,3'-2H-1-benzofuran]-5'-carbonitrile

C24H17FN2O3 — CID 67357752

IUPAC(2'R)-6'-fluoro-2'-[(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,3'-2H-1-benzofuran]-5'-carbonitrile
SMILESCOc1ccc(C[C@H]2Oc3cc(F)c(C#N)cc3C23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C24H17FN2O3/c1-29-16-8-6-14(7-9-16)10-22-24(17-4-2-3-5-20(17)27-23(24)28)18-11-15(13-26)19(25)12-21(18)30-22/h2-9,11-12,22H,10H2,1H3,(H,27,28)/t22-,24?/m1/s1
InChIKeyIDRQGJPOSCAPGQ-LETIRJCYSA-N
MW400.41 g/mol
LogP3.95
Rot. Bonds3

About (2'R)-6'-fluoro-2'-[(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,3'-2H-1-benzofuran]-5'-carbonitrile

(2'R)-6'-fluoro-2'-[(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,3'-2H-1-benzofuran]-5'-carbonitrile (PubChem CID 67357752) has the molecular formula C24H17FN2O3 and a molecular weight of 400.41 g/mol. Its IUPAC name is (2'R)-6'-fluoro-2'-[(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,3'-2H-1-benzofuran]-5'-carbonitrile.

Molecular Properties

Compound Name(2'R)-6'-fluoro-2'-[(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,3'-2H-1-benzofuran]-5'-carbonitrile
PubChem CID67357752
Molecular FormulaC24H17FN2O3
Molecular Weight400.41 g/mol
Exact Mass400.12
IUPAC Name(2'R)-6'-fluoro-2'-[(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,3'-2H-1-benzofuran]-5'-carbonitrile
SMILESCOc1ccc(C[C@H]2Oc3cc(F)c(C#N)cc3C23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C24H17FN2O3/c1-29-16-8-6-14(7-9-16)10-22-24(17-4-2-3-5-20(17)27-23(24)28)18-11-15(13-26)19(25)12-21(18)30-22/h2-9,11-12,22H,10H2,1H3,(H,27,28)/t22-,24?/m1/s1
InChIKeyIDRQGJPOSCAPGQ-LETIRJCYSA-N
XLogP3.95
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2'R)-6'-fluoro-2'-[(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,3'-2H-1-benzofuran]-5'-carbonitrile?
The IUPAC name of (2'R)-6'-fluoro-2'-[(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,3'-2H-1-benzofuran]-5'-carbonitrile (CID 67357752) is (2'R)-6'-fluoro-2'-[(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,3'-2H-1-benzofuran]-5'-carbonitrile.
What is the SMILES notation for (2'R)-6'-fluoro-2'-[(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,3'-2H-1-benzofuran]-5'-carbonitrile?
The canonical SMILES for (2'R)-6'-fluoro-2'-[(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,3'-2H-1-benzofuran]-5'-carbonitrile is COc1ccc(C[C@H]2Oc3cc(F)c(C#N)cc3C23C(=O)Nc2ccccc23)cc1.
What is the InChIKey of (2'R)-6'-fluoro-2'-[(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,3'-2H-1-benzofuran]-5'-carbonitrile?
The InChIKey is IDRQGJPOSCAPGQ-LETIRJCYSA-N. The full InChI is InChI=1S/C24H17FN2O3/c1-29-16-8-6-14(7-9-16)10-22-24(17-4-2-3-5-20(17)27-23(24)28)18-11-15(13-26)19(25)12-21(18)30-22/h2-9,11-12,22H,10H2,1H3,(H,27,28)/t22-,24?/m1/s1.
What are the key properties of (2'R)-6'-fluoro-2'-[(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,3'-2H-1-benzofuran]-5'-carbonitrile?
(2'R)-6'-fluoro-2'-[(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,3'-2H-1-benzofuran]-5'-carbonitrile has a molecular weight of 400.41 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R)-6'-fluoro-2'-[(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,3'-2H-1-benzofuran]-5'-carbonitrile is sourced from PubChem (CID 67357752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).