3'-benzoyl-5'-ethyl-N-(2-fluorophenyl)-4'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-1'-carboxamide

C34H30FN3O4 — CID 42728311

IUPAC3'-benzoyl-5'-ethyl-N-(2-fluorophenyl)-4'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-1'-carboxamide
SMILESCCC1C(c2ccccc2OC)C(C(=O)c2ccccc2)C2(C(=O)Nc3ccccc32)N1C(=O)Nc1ccccc1F
InChIInChI=1S/C34H30FN3O4/c1-3-27-29(22-15-7-12-20-28(22)42-2)30(31(39)21-13-5-4-6-14-21)34(23-16-8-10-18-25(23)36-32(34)40)38(27)33(41)37-26-19-11-9-17-24(26)35/h4-20,27,29-30H,3H2,1-2H3,(H,36,40)(H,37,41)
InChIKeyMBXMXXPDPYTYCP-UHFFFAOYSA-N
MW563.63 g/mol
LogP6.59
Rot. Bonds6

About 3'-benzoyl-5'-ethyl-N-(2-fluorophenyl)-4'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-1'-carboxamide

3'-benzoyl-5'-ethyl-N-(2-fluorophenyl)-4'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-1'-carboxamide (PubChem CID 42728311) has the molecular formula C34H30FN3O4 and a molecular weight of 563.63 g/mol. Its IUPAC name is 3'-benzoyl-5'-ethyl-N-(2-fluorophenyl)-4'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-1'-carboxamide.

Molecular Properties

Compound Name3'-benzoyl-5'-ethyl-N-(2-fluorophenyl)-4'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-1'-carboxamide
PubChem CID42728311
Molecular FormulaC34H30FN3O4
Molecular Weight563.63 g/mol
Exact Mass563.22
IUPAC Name3'-benzoyl-5'-ethyl-N-(2-fluorophenyl)-4'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-1'-carboxamide
SMILESCCC1C(c2ccccc2OC)C(C(=O)c2ccccc2)C2(C(=O)Nc3ccccc32)N1C(=O)Nc1ccccc1F
InChIInChI=1S/C34H30FN3O4/c1-3-27-29(22-15-7-12-20-28(22)42-2)30(31(39)21-13-5-4-6-14-21)34(23-16-8-10-18-25(23)36-32(34)40)38(27)33(41)37-26-19-11-9-17-24(26)35/h4-20,27,29-30H,3H2,1-2H3,(H,36,40)(H,37,41)
InChIKeyMBXMXXPDPYTYCP-UHFFFAOYSA-N
XLogP6.59
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.63
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3'-benzoyl-1'-dodecanoyl-5'-ethyl-4'-(2-methoxyphenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 4240013
3'-benzoyl-N-(2,4-dimethylphenyl)-4'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-1'-carboxamide
CID 42658024
3'-benzoyl-5'-butyl-1'-decanoyl-4'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 3258544
3'-benzoyl-1'-(4-ethylbenzoyl)-4'-phenyl-5'-propylspiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 4519823
3'-benzoyl-5'-butyl-4'-phenyl-1'-(3-phenylpropanoyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 42727230
(4'R,5'S)-5-chloro-3'-(4-chlorobenzoyl)-4'-(2-methoxyphenyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 175663536
ethyl (1'S,3'S)-3'-benzoyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
CID 122194579
(6R,7S)-6-benzoyl-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 122396813
(5S,6R,7R,8S)-6-(4-fluorobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 125118304
6-benzoyl-7-(4-methylphenyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 154732404
(2'S,3S,3'R,10'bR)-2'-(3,4-dimethoxybenzoyl)-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 98453232
(2'S,3R,3'R,10'bR)-2'-(3-fluoro-4-methoxybenzoyl)-3'-(4-methylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 98452097

Frequently Asked Questions

What is the IUPAC name of 3'-benzoyl-5'-ethyl-N-(2-fluorophenyl)-4'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-1'-carboxamide?
The IUPAC name of 3'-benzoyl-5'-ethyl-N-(2-fluorophenyl)-4'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-1'-carboxamide (CID 42728311) is 3'-benzoyl-5'-ethyl-N-(2-fluorophenyl)-4'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-1'-carboxamide.
What is the SMILES notation for 3'-benzoyl-5'-ethyl-N-(2-fluorophenyl)-4'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-1'-carboxamide?
The canonical SMILES for 3'-benzoyl-5'-ethyl-N-(2-fluorophenyl)-4'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-1'-carboxamide is CCC1C(c2ccccc2OC)C(C(=O)c2ccccc2)C2(C(=O)Nc3ccccc32)N1C(=O)Nc1ccccc1F.
What is the InChIKey of 3'-benzoyl-5'-ethyl-N-(2-fluorophenyl)-4'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-1'-carboxamide?
The InChIKey is MBXMXXPDPYTYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FN3O4/c1-3-27-29(22-15-7-12-20-28(22)42-2)30(31(39)21-13-5-4-6-14-21)34(23-16-8-10-18-25(23)36-32(34)40)38(27)33(41)37-26-19-11-9-17-24(26)35/h4-20,27,29-30H,3H2,1-2H3,(H,36,40)(H,37,41).
What are the key properties of 3'-benzoyl-5'-ethyl-N-(2-fluorophenyl)-4'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-1'-carboxamide?
3'-benzoyl-5'-ethyl-N-(2-fluorophenyl)-4'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-1'-carboxamide has a molecular weight of 563.63 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-benzoyl-5'-ethyl-N-(2-fluorophenyl)-4'-(2-methoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-1'-carboxamide is sourced from PubChem (CID 42728311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).