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

C21H31N3O4 — CID 142784329

IUPACN-(3,4-dihydroxybutyl)-1'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCC(C)(C)CN1CC2(CC1C(=O)NCCC(O)CO)C(=O)Nc1ccccc12
InChIInChI=1S/C21H31N3O4/c1-20(2,3)12-24-13-21(15-6-4-5-7-16(15)23-19(21)28)10-17(24)18(27)22-9-8-14(26)11-25/h4-7,14,17,25-26H,8-13H2,1-3H3,(H,22,27)(H,23,28)
InChIKeyJEYZSBRMTVHODV-UHFFFAOYSA-N
MW389.50 g/mol
LogP0.86
Rot. Bonds6

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

N-(3,4-dihydroxybutyl)-1'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 142784329) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is N-(3,4-dihydroxybutyl)-1'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydroxybutyl)-1'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
PubChem CID142784329
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC NameN-(3,4-dihydroxybutyl)-1'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCC(C)(C)CN1CC2(CC1C(=O)NCCC(O)CO)C(=O)Nc1ccccc12
InChIInChI=1S/C21H31N3O4/c1-20(2,3)12-24-13-21(15-6-4-5-7-16(15)23-19(21)28)10-17(24)18(27)22-9-8-14(26)11-25/h4-7,14,17,25-26H,8-13H2,1-3H3,(H,22,27)(H,23,28)
InChIKeyJEYZSBRMTVHODV-UHFFFAOYSA-N
XLogP0.86
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2'S,3R)-1'-[5-methyl-2-(methylamino)hexanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 175232346
benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate
CID 163373616
N-(2-aminoethyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxamide
CID 134073266
(2'S,3S)-1'-tert-butyl-2'-methylspiro[1H-indole-3,4'-pyrrolidine]-2-one
CID 154287674
methyl (2'S,3S)-1'-(tert-butylsulfanylcarbamoyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
CID 141497092
methyl (2'R,3S,5'S)-5'-[(1R)-1,2-dihydroxyethyl]-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 101091018
(2'R,4'S)-6-chloro-2'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide
CID 67377291
(2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-2-[(2,2,2-trifluoro-1-hydroxyethyl)amino]propanamide
CID 167446195
tert-butyl (2'R,3S)-2-oxo-2'-phenylspiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate
CID 71494321
6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(3,4-dihydroxybutyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 73024827
6-chloro-5'-(3-chlorophenyl)-N-(3,4-dihydroxybutyl)-5-fluoro-2',2'-dimethyl-2-oxospiro[1H-indole-3,4'-3,3a,5,6-tetrahydropyrrolo[1,2-b][1,2]oxazole]-6'-carboxamide
CID 123627814
2-oxo-N-propylspiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide
CID 53177006

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydroxybutyl)-1'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The IUPAC name of N-(3,4-dihydroxybutyl)-1'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 142784329) is N-(3,4-dihydroxybutyl)-1'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.
What is the SMILES notation for N-(3,4-dihydroxybutyl)-1'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The canonical SMILES for N-(3,4-dihydroxybutyl)-1'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is CC(C)(C)CN1CC2(CC1C(=O)NCCC(O)CO)C(=O)Nc1ccccc12.
What is the InChIKey of N-(3,4-dihydroxybutyl)-1'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The InChIKey is JEYZSBRMTVHODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-20(2,3)12-24-13-21(15-6-4-5-7-16(15)23-19(21)28)10-17(24)18(27)22-9-8-14(26)11-25/h4-7,14,17,25-26H,8-13H2,1-3H3,(H,22,27)(H,23,28).
What are the key properties of N-(3,4-dihydroxybutyl)-1'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
N-(3,4-dihydroxybutyl)-1'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 0.86, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydroxybutyl)-1'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 142784329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).