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

C26H30Cl2FN3O4 — CID 118720815

IUPAC(2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5',5'-diethyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCCC1(CC)N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C26H30Cl2FN3O4/c1-3-25(4-2)26(17-9-8-14(27)12-19(17)31-24(26)36)20(16-6-5-7-18(28)21(16)29)22(32-25)23(35)30-11-10-15(34)13-33/h5-9,12,15,20,22,32-34H,3-4,10-11,13H2,1-2H3,(H,30,35)(H,31,36)/t15-,20-,22+,26+/m0/s1
InChIKeyNNZUFCOOBFLHAN-RTWSZVFMSA-N
MW538.45 g/mol
LogP3.50
Rot. Bonds8

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

(2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5',5'-diethyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 118720815) has the molecular formula C26H30Cl2FN3O4 and a molecular weight of 538.45 g/mol. Its IUPAC name is (2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5',5'-diethyl-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)-N-[(3S)-3,4-dihydroxybutyl]-5',5'-diethyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
PubChem CID118720815
Molecular FormulaC26H30Cl2FN3O4
Molecular Weight538.45 g/mol
Exact Mass537.16
IUPAC Name(2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5',5'-diethyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCCC1(CC)N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C26H30Cl2FN3O4/c1-3-25(4-2)26(17-9-8-14(27)12-19(17)31-24(26)36)20(16-6-5-7-18(28)21(16)29)22(32-25)23(35)30-11-10-15(34)13-33/h5-9,12,15,20,22,32-34H,3-4,10-11,13H2,1-2H3,(H,30,35)(H,31,36)/t15-,20-,22+,26+/m0/s1
InChIKeyNNZUFCOOBFLHAN-RTWSZVFMSA-N
XLogP3.50
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.45
LogP ≤ 53.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5',5'-diethyl-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)-N-[(3S)-3,4-dihydroxybutyl]-5',5'-diethyl-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)-N-[(3S)-3,4-dihydroxybutyl]-5',5'-diethyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 118720815) is (2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5',5'-diethyl-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)-N-[(3S)-3,4-dihydroxybutyl]-5',5'-diethyl-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)-N-[(3S)-3,4-dihydroxybutyl]-5',5'-diethyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is CCC1(CC)N[C@@H](C(=O)NCC[C@H](O)CO)[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)-N-[(3S)-3,4-dihydroxybutyl]-5',5'-diethyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The InChIKey is NNZUFCOOBFLHAN-RTWSZVFMSA-N. The full InChI is InChI=1S/C26H30Cl2FN3O4/c1-3-25(4-2)26(17-9-8-14(27)12-19(17)31-24(26)36)20(16-6-5-7-18(28)21(16)29)22(32-25)23(35)30-11-10-15(34)13-33/h5-9,12,15,20,22,32-34H,3-4,10-11,13H2,1-2H3,(H,30,35)(H,31,36)/t15-,20-,22+,26+/m0/s1.
What are the key properties of (2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5',5'-diethyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
(2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5',5'-diethyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 538.45 g/mol, XLogP of 3.50, 8 rotatable bonds, 5 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)-N-[(3S)-3,4-dihydroxybutyl]-5',5'-diethyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 118720815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).