(2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5',5'-diethyl-N-(2-morpholin-4-ylethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

C28H33Cl2FN4O3 — CID 71023185

IUPAC(2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5',5'-diethyl-N-(2-morpholin-4-ylethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCCC1(CC)N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C28H33Cl2FN4O3/c1-3-27(4-2)28(19-9-8-17(29)16-21(19)33-26(28)37)22(18-6-5-7-20(30)23(18)31)24(34-27)25(36)32-10-11-35-12-14-38-15-13-35/h5-9,16,22,24,34H,3-4,10-15H2,1-2H3,(H,32,36)(H,33,37)/t22-,24+,28+/m0/s1
InChIKeyORGYNUKDWVRYBJ-ZQIDGUAPSA-N
MW563.50 g/mol
LogP4.09
Rot. Bonds7

About (2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5',5'-diethyl-N-(2-morpholin-4-ylethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

(2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5',5'-diethyl-N-(2-morpholin-4-ylethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 71023185) has the molecular formula C28H33Cl2FN4O3 and a molecular weight of 563.50 g/mol. Its IUPAC name is (2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5',5'-diethyl-N-(2-morpholin-4-ylethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

Compound Name(2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5',5'-diethyl-N-(2-morpholin-4-ylethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
PubChem CID71023185
Molecular FormulaC28H33Cl2FN4O3
Molecular Weight563.50 g/mol
Exact Mass562.19
IUPAC Name(2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5',5'-diethyl-N-(2-morpholin-4-ylethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCCC1(CC)N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C28H33Cl2FN4O3/c1-3-27(4-2)28(19-9-8-17(29)16-21(19)33-26(28)37)22(18-6-5-7-20(30)23(18)31)24(34-27)25(36)32-10-11-35-12-14-38-15-13-35/h5-9,16,22,24,34H,3-4,10-15H2,1-2H3,(H,32,36)(H,33,37)/t22-,24+,28+/m0/s1
InChIKeyORGYNUKDWVRYBJ-ZQIDGUAPSA-N
XLogP4.09
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.50
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5',5'-diethyl-N-(2-morpholin-4-ylethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5',5'-diethyl-N-(2-morpholin-4-ylethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The IUPAC name of (2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5',5'-diethyl-N-(2-morpholin-4-ylethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 71023185) is (2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5',5'-diethyl-N-(2-morpholin-4-ylethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.
What is the SMILES notation for (2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5',5'-diethyl-N-(2-morpholin-4-ylethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The canonical SMILES for (2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5',5'-diethyl-N-(2-morpholin-4-ylethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is CCC1(CC)N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of (2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5',5'-diethyl-N-(2-morpholin-4-ylethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The InChIKey is ORGYNUKDWVRYBJ-ZQIDGUAPSA-N. The full InChI is InChI=1S/C28H33Cl2FN4O3/c1-3-27(4-2)28(19-9-8-17(29)16-21(19)33-26(28)37)22(18-6-5-7-20(30)23(18)31)24(34-27)25(36)32-10-11-35-12-14-38-15-13-35/h5-9,16,22,24,34H,3-4,10-15H2,1-2H3,(H,32,36)(H,33,37)/t22-,24+,28+/m0/s1.
What are the key properties of (2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5',5'-diethyl-N-(2-morpholin-4-ylethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
(2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5',5'-diethyl-N-(2-morpholin-4-ylethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 563.50 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5',5'-diethyl-N-(2-morpholin-4-ylethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 71023185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).