tert-butyl (3R,3'R,5'R)-5-chloro-4',4'-dicyano-1'-hydroxy-2-oxo-3',5'-diphenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate

C30H25ClN4O4 — CID 155932288

IUPACtert-butyl (3R,3'R,5'R)-5-chloro-4',4'-dicyano-1'-hydroxy-2-oxo-3',5'-diphenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@]2(c3cc(Cl)ccc31)[C@H](c1ccccc1)C(C#N)(C#N)[C@@H](c1ccccc1)N2O
InChIInChI=1S/C30H25ClN4O4/c1-28(2,3)39-27(37)34-23-15-14-21(31)16-22(23)30(26(34)36)24(19-10-6-4-7-11-19)29(17-32,18-33)25(35(30)38)20-12-8-5-9-13-20/h4-16,24-25,38H,1-3H3/t24-,25-,30+/m1/s1
InChIKeyNDCXIGRKMRBRMR-KQZWIPHESA-N
MW541.01 g/mol
LogP6.08
Rot. Bonds2

About tert-butyl (3R,3'R,5'R)-5-chloro-4',4'-dicyano-1'-hydroxy-2-oxo-3',5'-diphenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate

tert-butyl (3R,3'R,5'R)-5-chloro-4',4'-dicyano-1'-hydroxy-2-oxo-3',5'-diphenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate (PubChem CID 155932288) has the molecular formula C30H25ClN4O4 and a molecular weight of 541.01 g/mol. Its IUPAC name is tert-butyl (3R,3'R,5'R)-5-chloro-4',4'-dicyano-1'-hydroxy-2-oxo-3',5'-diphenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,3'R,5'R)-5-chloro-4',4'-dicyano-1'-hydroxy-2-oxo-3',5'-diphenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate
PubChem CID155932288
Molecular FormulaC30H25ClN4O4
Molecular Weight541.01 g/mol
Exact Mass540.16
IUPAC Nametert-butyl (3R,3'R,5'R)-5-chloro-4',4'-dicyano-1'-hydroxy-2-oxo-3',5'-diphenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@]2(c3cc(Cl)ccc31)[C@H](c1ccccc1)C(C#N)(C#N)[C@@H](c1ccccc1)N2O
InChIInChI=1S/C30H25ClN4O4/c1-28(2,3)39-27(37)34-23-15-14-21(31)16-22(23)30(26(34)36)24(19-10-6-4-7-11-19)29(17-32,18-33)25(35(30)38)20-12-8-5-9-13-20/h4-16,24-25,38H,1-3H3/t24-,25-,30+/m1/s1
InChIKeyNDCXIGRKMRBRMR-KQZWIPHESA-N
XLogP6.08
TPSA117.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.01
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (3R,3'R,5'R)-4',4'-dicyano-1'-hydroxy-3'-(3-nitrophenyl)-2-oxo-5'-phenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate
CID 155932296
tert-butyl 3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate
CID 139259435
tert-butyl N-(5-chloro-3-cyano-1-methyl-2-oxoindol-3-yl)carbamate
CID 102430954
tert-butyl (3S,3'R,4'S,5'R)-3'-(2,2-dicyanoethenyl)-1'-hydroxy-4'-naphthalen-1-yl-2-oxo-5'-phenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate
CID 166441608
tert-butyl (3R)-3-(4-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)-2-oxoindole-1-carboxylate
CID 102488073
1-O'-tert-butyl 1-O-ethyl (1R,2R,3S,4S,5R,6S)-2-acetyl-5'-chloro-4-formyl-3-hydroxy-2,3-dimethyl-2'-oxo-5-phenylspiro[cyclohexane-6,3'-indole]-1,1'-dicarboxylate
CID 132819295
tert-butyl 8-chloro-3a-fluoro-4-oxo-1,2,3,9b-tetrahydrocyclopenta[c]quinoline-5-carboxylate
CID 18516358
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
tert-butyl 3-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-5-fluoro-2-oxo-3-phenylindole-1-carboxylate
CID 139259450
tert-butyl (3S)-3-(4-chlorophenyl)-2-oxo-3-(trifluoromethylsulfanyl)indole-1-carboxylate
CID 102236029
tert-butyl (1S,2R,3S)-2-nitro-2'-oxo-3-phenylspiro[cyclopropane-1,3'-indole]-1'-carboxylate
CID 102292363
tert-butyl 3-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-5-methyl-2-oxo-3-propan-2-ylindole-1-carboxylate
CID 139259484

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,3'R,5'R)-5-chloro-4',4'-dicyano-1'-hydroxy-2-oxo-3',5'-diphenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate?
The IUPAC name of tert-butyl (3R,3'R,5'R)-5-chloro-4',4'-dicyano-1'-hydroxy-2-oxo-3',5'-diphenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate (CID 155932288) is tert-butyl (3R,3'R,5'R)-5-chloro-4',4'-dicyano-1'-hydroxy-2-oxo-3',5'-diphenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,3'R,5'R)-5-chloro-4',4'-dicyano-1'-hydroxy-2-oxo-3',5'-diphenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate?
The canonical SMILES for tert-butyl (3R,3'R,5'R)-5-chloro-4',4'-dicyano-1'-hydroxy-2-oxo-3',5'-diphenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@]2(c3cc(Cl)ccc31)[C@H](c1ccccc1)C(C#N)(C#N)[C@@H](c1ccccc1)N2O.
What is the InChIKey of tert-butyl (3R,3'R,5'R)-5-chloro-4',4'-dicyano-1'-hydroxy-2-oxo-3',5'-diphenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate?
The InChIKey is NDCXIGRKMRBRMR-KQZWIPHESA-N. The full InChI is InChI=1S/C30H25ClN4O4/c1-28(2,3)39-27(37)34-23-15-14-21(31)16-22(23)30(26(34)36)24(19-10-6-4-7-11-19)29(17-32,18-33)25(35(30)38)20-12-8-5-9-13-20/h4-16,24-25,38H,1-3H3/t24-,25-,30+/m1/s1.
What are the key properties of tert-butyl (3R,3'R,5'R)-5-chloro-4',4'-dicyano-1'-hydroxy-2-oxo-3',5'-diphenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate?
tert-butyl (3R,3'R,5'R)-5-chloro-4',4'-dicyano-1'-hydroxy-2-oxo-3',5'-diphenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate has a molecular weight of 541.01 g/mol, XLogP of 6.08, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,3'R,5'R)-5-chloro-4',4'-dicyano-1'-hydroxy-2-oxo-3',5'-diphenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate is sourced from PubChem (CID 155932288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).