N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopentyl-1-oxopropan-2-yl]-N-methyl-4-(trifluoromethoxy)-1H-indole-2-carboxamide

C31H30F3N5O4 — CID 163373311

IUPACN-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopentyl-1-oxopropan-2-yl]-N-methyl-4-(trifluoromethoxy)-1H-indole-2-carboxamide
SMILESCN(C(=O)c1cc2c(OC(F)(F)F)cccc2[nH]1)[C@@H](CC1CCCC1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C31H30F3N5O4/c1-38(27(40)24-14-20-22(36-24)11-6-12-26(20)43-31(32,33)34)25(13-18-7-2-3-8-18)28(41)39-17-30(15-19(39)16-35)21-9-4-5-10-23(21)37-29(30)42/h4-6,9-12,14,18-19,25,36H,2-3,7-8,13,15,17H2,1H3,(H,37,42)/t19-,25-,30-/m0/s1
InChIKeyFGGSZNBQENSOSB-VSBMSIFKSA-N
MW593.61 g/mol
LogP5.10
Rot. Bonds6

About N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopentyl-1-oxopropan-2-yl]-N-methyl-4-(trifluoromethoxy)-1H-indole-2-carboxamide

N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopentyl-1-oxopropan-2-yl]-N-methyl-4-(trifluoromethoxy)-1H-indole-2-carboxamide (PubChem CID 163373311) has the molecular formula C31H30F3N5O4 and a molecular weight of 593.61 g/mol. Its IUPAC name is N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopentyl-1-oxopropan-2-yl]-N-methyl-4-(trifluoromethoxy)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopentyl-1-oxopropan-2-yl]-N-methyl-4-(trifluoromethoxy)-1H-indole-2-carboxamide
PubChem CID163373311
Molecular FormulaC31H30F3N5O4
Molecular Weight593.61 g/mol
Exact Mass593.22
IUPAC NameN-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopentyl-1-oxopropan-2-yl]-N-methyl-4-(trifluoromethoxy)-1H-indole-2-carboxamide
SMILESCN(C(=O)c1cc2c(OC(F)(F)F)cccc2[nH]1)[C@@H](CC1CCCC1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C31H30F3N5O4/c1-38(27(40)24-14-20-22(36-24)11-6-12-26(20)43-31(32,33)34)25(13-18-7-2-3-8-18)28(41)39-17-30(15-19(39)16-35)21-9-4-5-10-23(21)37-29(30)42/h4-6,9-12,14,18-19,25,36H,2-3,7-8,13,15,17H2,1H3,(H,37,42)/t19-,25-,30-/m0/s1
InChIKeyFGGSZNBQENSOSB-VSBMSIFKSA-N
XLogP5.10
TPSA118.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.61
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopentyl-1-oxopropan-2-yl]-N-methyl-4-(trifluoromethoxy)-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopentyl-1-oxopropan-2-yl]-N-methyl-4-(trifluoromethoxy)-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopentyl-1-oxopropan-2-yl]-N-methyl-4-(trifluoromethoxy)-1H-indole-2-carboxamide (CID 163373311) is N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopentyl-1-oxopropan-2-yl]-N-methyl-4-(trifluoromethoxy)-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopentyl-1-oxopropan-2-yl]-N-methyl-4-(trifluoromethoxy)-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopentyl-1-oxopropan-2-yl]-N-methyl-4-(trifluoromethoxy)-1H-indole-2-carboxamide is CN(C(=O)c1cc2c(OC(F)(F)F)cccc2[nH]1)[C@@H](CC1CCCC1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12.
What is the InChIKey of N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopentyl-1-oxopropan-2-yl]-N-methyl-4-(trifluoromethoxy)-1H-indole-2-carboxamide?
The InChIKey is FGGSZNBQENSOSB-VSBMSIFKSA-N. The full InChI is InChI=1S/C31H30F3N5O4/c1-38(27(40)24-14-20-22(36-24)11-6-12-26(20)43-31(32,33)34)25(13-18-7-2-3-8-18)28(41)39-17-30(15-19(39)16-35)21-9-4-5-10-23(21)37-29(30)42/h4-6,9-12,14,18-19,25,36H,2-3,7-8,13,15,17H2,1H3,(H,37,42)/t19-,25-,30-/m0/s1.
What are the key properties of N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopentyl-1-oxopropan-2-yl]-N-methyl-4-(trifluoromethoxy)-1H-indole-2-carboxamide?
N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopentyl-1-oxopropan-2-yl]-N-methyl-4-(trifluoromethoxy)-1H-indole-2-carboxamide has a molecular weight of 593.61 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopentyl-1-oxopropan-2-yl]-N-methyl-4-(trifluoromethoxy)-1H-indole-2-carboxamide is sourced from PubChem (CID 163373311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).