1'-[(3S)-3,4-dihydroxybutyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

C21H30FN3O4 — CID 140558560

IUPAC1'-[(3S)-3,4-dihydroxybutyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCC(C)(C)CC1N(CC[C@H](O)CO)C(C(N)=O)CC12C(=O)Nc1ccc(F)cc12
InChIInChI=1S/C21H30FN3O4/c1-20(2,3)10-17-21(14-8-12(22)4-5-15(14)24-19(21)29)9-16(18(23)28)25(17)7-6-13(27)11-26/h4-5,8,13,16-17,26-27H,6-7,9-11H2,1-3H3,(H2,23,28)(H,24,29)/t13-,16?,17?,21?/m0/s1
InChIKeyNOOGRMSWZXBGGR-BJRIKSOASA-N
MW407.49 g/mol
LogP1.12
Rot. Bonds6

About 1'-[(3S)-3,4-dihydroxybutyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

1'-[(3S)-3,4-dihydroxybutyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 140558560) has the molecular formula C21H30FN3O4 and a molecular weight of 407.49 g/mol. Its IUPAC name is 1'-[(3S)-3,4-dihydroxybutyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

Compound Name1'-[(3S)-3,4-dihydroxybutyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
PubChem CID140558560
Molecular FormulaC21H30FN3O4
Molecular Weight407.49 g/mol
Exact Mass407.22
IUPAC Name1'-[(3S)-3,4-dihydroxybutyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCC(C)(C)CC1N(CC[C@H](O)CO)C(C(N)=O)CC12C(=O)Nc1ccc(F)cc12
InChIInChI=1S/C21H30FN3O4/c1-20(2,3)10-17-21(14-8-12(22)4-5-15(14)24-19(21)29)9-16(18(23)28)25(17)7-6-13(27)11-26/h4-5,8,13,16-17,26-27H,6-7,9-11H2,1-3H3,(H2,23,28)(H,24,29)/t13-,16?,17?,21?/m0/s1
InChIKeyNOOGRMSWZXBGGR-BJRIKSOASA-N
XLogP1.12
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

Spiro[3H-indole-3,3'-pyrrolidine]-5'-carboxamide,6-chloro-4'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-2'-(2,2-dimethylpropyl)-1,2-dihydro-2-oxo-,(2'R,3S,4'S,5'R)-
CID 11599265
(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 69498017
(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 24877503
(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3R)-3,4-dihydroxybutyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 25001753
(2'R,3S,3'R,5'S)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 146187210
(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
(2'R,3R,3'R,5'S)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 69498012
(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-fluoro-2-oxo-5'-(2,2,4-trimethylpentyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 69926559
(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5'-(2,2-dimethylbutyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 69926746
(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5'-(2,2-dimethylpentyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 69927548
(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5'-(2,2-dimethylhexyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 69927617
(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-fluoro-2-oxo-5'-(2,2,4-trimethylpentyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 69927672

Frequently Asked Questions

What is the IUPAC name of 1'-[(3S)-3,4-dihydroxybutyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The IUPAC name of 1'-[(3S)-3,4-dihydroxybutyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 140558560) is 1'-[(3S)-3,4-dihydroxybutyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.
What is the SMILES notation for 1'-[(3S)-3,4-dihydroxybutyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The canonical SMILES for 1'-[(3S)-3,4-dihydroxybutyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is CC(C)(C)CC1N(CC[C@H](O)CO)C(C(N)=O)CC12C(=O)Nc1ccc(F)cc12.
What is the InChIKey of 1'-[(3S)-3,4-dihydroxybutyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The InChIKey is NOOGRMSWZXBGGR-BJRIKSOASA-N. The full InChI is InChI=1S/C21H30FN3O4/c1-20(2,3)10-17-21(14-8-12(22)4-5-15(14)24-19(21)29)9-16(18(23)28)25(17)7-6-13(27)11-26/h4-5,8,13,16-17,26-27H,6-7,9-11H2,1-3H3,(H2,23,28)(H,24,29)/t13-,16?,17?,21?/m0/s1.
What are the key properties of 1'-[(3S)-3,4-dihydroxybutyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
1'-[(3S)-3,4-dihydroxybutyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 407.49 g/mol, XLogP of 1.12, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(3S)-3,4-dihydroxybutyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 140558560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).