(3R,3'S,5'S)-N-(2,5-dimethoxyphenyl)-5-fluoro-5'-[(1R)-1-hydroxyethyl]-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide

C22H24FN3O5 — CID 51808887

IUPAC(3R,3'S,5'S)-N-(2,5-dimethoxyphenyl)-5-fluoro-5'-[(1R)-1-hydroxyethyl]-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)[C@H]2C[C@@H]([C@@H](C)O)N[C@]23C(=O)Nc2ccc(F)cc23)c1
InChIInChI=1S/C22H24FN3O5/c1-11(27)17-10-15(20(28)24-18-9-13(30-2)5-7-19(18)31-3)22(26-17)14-8-12(23)4-6-16(14)25-21(22)29/h4-9,11,15,17,26-27H,10H2,1-3H3,(H,24,28)(H,25,29)/t11-,15-,17+,22+/m1/s1
InChIKeyVDTPQSMPHAKDCF-DUMQITSDSA-N
MW429.45 g/mol
LogP1.99
Rot. Bonds5

About (3R,3'S,5'S)-N-(2,5-dimethoxyphenyl)-5-fluoro-5'-[(1R)-1-hydroxyethyl]-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide

(3R,3'S,5'S)-N-(2,5-dimethoxyphenyl)-5-fluoro-5'-[(1R)-1-hydroxyethyl]-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide (PubChem CID 51808887) has the molecular formula C22H24FN3O5 and a molecular weight of 429.45 g/mol. Its IUPAC name is (3R,3'S,5'S)-N-(2,5-dimethoxyphenyl)-5-fluoro-5'-[(1R)-1-hydroxyethyl]-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide.

Molecular Properties

Compound Name(3R,3'S,5'S)-N-(2,5-dimethoxyphenyl)-5-fluoro-5'-[(1R)-1-hydroxyethyl]-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
PubChem CID51808887
Molecular FormulaC22H24FN3O5
Molecular Weight429.45 g/mol
Exact Mass429.17
IUPAC Name(3R,3'S,5'S)-N-(2,5-dimethoxyphenyl)-5-fluoro-5'-[(1R)-1-hydroxyethyl]-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)[C@H]2C[C@@H]([C@@H](C)O)N[C@]23C(=O)Nc2ccc(F)cc23)c1
InChIInChI=1S/C22H24FN3O5/c1-11(27)17-10-15(20(28)24-18-9-13(30-2)5-7-19(18)31-3)22(26-17)14-8-12(23)4-6-16(14)25-21(22)29/h4-9,11,15,17,26-27H,10H2,1-3H3,(H,24,28)(H,25,29)/t11-,15-,17+,22+/m1/s1
InChIKeyVDTPQSMPHAKDCF-DUMQITSDSA-N
XLogP1.99
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3R,3'S,5'S)-N-(2,5-dimethoxyphenyl)-5-fluoro-5'-[(1R)-1-hydroxyethyl]-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide with MolForge

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Related Compounds

(3R,3'R,5'R)-5-chloro-N-(5-chloro-2-methoxyphenyl)-5'-[(1S)-1-hydroxyethyl]-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 124870361
N-(2,5-dimethoxyphenyl)-5'-(1-hydroxyethyl)-5,7-dimethyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 73256832
(3S,3'R,5'R)-5'-[(1R)-1-hydroxyethyl]-N-(4-methoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 40901875
(3S,3'S,5'R)-5'-[(1R)-1-hydroxyethyl]-N-(4-methoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 26913438
(3S,3'R,5'S)-N-(2,5-dimethoxyphenyl)-5-methyl-5'-(2-methylsulfanylethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 26913649
(3S,3'S,5'R)-N-(2,5-dimethoxyphenyl)-5-methyl-5'-(2-methylsulfanylethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 40893444
5-chloro-N-(2,5-dimethoxyphenyl)-5'-(2-methylsulfanylethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 73400198
5-bromo-N-(2,5-dimethoxyphenyl)-5'-(2-methylsulfanylethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 73400160
(3R,3'R,5'S)-5'-(2-amino-2-oxoethyl)-5-bromo-N-(2,5-dimethoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 40915911
(3S,3'R,5'R)-N-(5-chloro-2-methoxyphenyl)-5'-[(1S)-1-hydroxyethyl]-7-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 124826949
(3R,3'R,5'R)-N-(5-chloro-2-methoxyphenyl)-5'-[(1R)-1-hydroxyethyl]-7-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 51705591
(3R,3'S,5'R)-7-chloro-N-(5-chloro-2-methoxyphenyl)-5'-[(1S)-1-hydroxyethyl]-5-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 40944766

Frequently Asked Questions

What is the IUPAC name of (3R,3'S,5'S)-N-(2,5-dimethoxyphenyl)-5-fluoro-5'-[(1R)-1-hydroxyethyl]-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide?
The IUPAC name of (3R,3'S,5'S)-N-(2,5-dimethoxyphenyl)-5-fluoro-5'-[(1R)-1-hydroxyethyl]-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide (CID 51808887) is (3R,3'S,5'S)-N-(2,5-dimethoxyphenyl)-5-fluoro-5'-[(1R)-1-hydroxyethyl]-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide.
What is the SMILES notation for (3R,3'S,5'S)-N-(2,5-dimethoxyphenyl)-5-fluoro-5'-[(1R)-1-hydroxyethyl]-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide?
The canonical SMILES for (3R,3'S,5'S)-N-(2,5-dimethoxyphenyl)-5-fluoro-5'-[(1R)-1-hydroxyethyl]-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide is COc1ccc(OC)c(NC(=O)[C@H]2C[C@@H]([C@@H](C)O)N[C@]23C(=O)Nc2ccc(F)cc23)c1.
What is the InChIKey of (3R,3'S,5'S)-N-(2,5-dimethoxyphenyl)-5-fluoro-5'-[(1R)-1-hydroxyethyl]-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide?
The InChIKey is VDTPQSMPHAKDCF-DUMQITSDSA-N. The full InChI is InChI=1S/C22H24FN3O5/c1-11(27)17-10-15(20(28)24-18-9-13(30-2)5-7-19(18)31-3)22(26-17)14-8-12(23)4-6-16(14)25-21(22)29/h4-9,11,15,17,26-27H,10H2,1-3H3,(H,24,28)(H,25,29)/t11-,15-,17+,22+/m1/s1.
What are the key properties of (3R,3'S,5'S)-N-(2,5-dimethoxyphenyl)-5-fluoro-5'-[(1R)-1-hydroxyethyl]-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide?
(3R,3'S,5'S)-N-(2,5-dimethoxyphenyl)-5-fluoro-5'-[(1R)-1-hydroxyethyl]-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide has a molecular weight of 429.45 g/mol, XLogP of 1.99, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'S,5'S)-N-(2,5-dimethoxyphenyl)-5-fluoro-5'-[(1R)-1-hydroxyethyl]-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide is sourced from PubChem (CID 51808887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).