(2'S,3R)-1'-[(2S)-2-[[hydroxy-[7-(trifluoromethyl)-1H-indol-2-yl]methyl]-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile

C29H30F3N5O3 — CID 167075981

IUPAC(2'S,3R)-1'-[(2S)-2-[[hydroxy-[7-(trifluoromethyl)-1H-indol-2-yl]methyl]-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile
SMILESCC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(O)c1cc2cccc(C(F)(F)F)c2[nH]1
InChIInChI=1S/C29H30F3N5O3/c1-16(2)11-23(36(3)25(38)22-12-17-7-6-9-20(24(17)34-22)29(30,31)32)26(39)37-15-28(13-18(37)14-33)19-8-4-5-10-21(19)35-27(28)40/h4-10,12,16,18,23,25,34,38H,11,13,15H2,1-3H3,(H,35,40)/t18-,23-,25?,28-/m0/s1
InChIKeyJEJDYTRNLAMQHX-VEWNWFEPSA-N
MW553.59 g/mol
LogP4.54
Rot. Bonds6

About (2'S,3R)-1'-[(2S)-2-[[hydroxy-[7-(trifluoromethyl)-1H-indol-2-yl]methyl]-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile

(2'S,3R)-1'-[(2S)-2-[[hydroxy-[7-(trifluoromethyl)-1H-indol-2-yl]methyl]-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile (PubChem CID 167075981) has the molecular formula C29H30F3N5O3 and a molecular weight of 553.59 g/mol. Its IUPAC name is (2'S,3R)-1'-[(2S)-2-[[hydroxy-[7-(trifluoromethyl)-1H-indol-2-yl]methyl]-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile.

Molecular Properties

Compound Name(2'S,3R)-1'-[(2S)-2-[[hydroxy-[7-(trifluoromethyl)-1H-indol-2-yl]methyl]-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile
PubChem CID167075981
Molecular FormulaC29H30F3N5O3
Molecular Weight553.59 g/mol
Exact Mass553.23
IUPAC Name(2'S,3R)-1'-[(2S)-2-[[hydroxy-[7-(trifluoromethyl)-1H-indol-2-yl]methyl]-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile
SMILESCC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(O)c1cc2cccc(C(F)(F)F)c2[nH]1
InChIInChI=1S/C29H30F3N5O3/c1-16(2)11-23(36(3)25(38)22-12-17-7-6-9-20(24(17)34-22)29(30,31)32)26(39)37-15-28(13-18(37)14-33)19-8-4-5-10-21(19)35-27(28)40/h4-10,12,16,18,23,25,34,38H,11,13,15H2,1-3H3,(H,35,40)/t18-,23-,25?,28-/m0/s1
InChIKeyJEJDYTRNLAMQHX-VEWNWFEPSA-N
XLogP4.54
TPSA112.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.59
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-1'-[(2S)-2-[[hydroxy-[7-(trifluoromethyl)-1H-indol-2-yl]methyl]-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile?
The IUPAC name of (2'S,3R)-1'-[(2S)-2-[[hydroxy-[7-(trifluoromethyl)-1H-indol-2-yl]methyl]-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile (CID 167075981) is (2'S,3R)-1'-[(2S)-2-[[hydroxy-[7-(trifluoromethyl)-1H-indol-2-yl]methyl]-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile.
What is the SMILES notation for (2'S,3R)-1'-[(2S)-2-[[hydroxy-[7-(trifluoromethyl)-1H-indol-2-yl]methyl]-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile?
The canonical SMILES for (2'S,3R)-1'-[(2S)-2-[[hydroxy-[7-(trifluoromethyl)-1H-indol-2-yl]methyl]-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile is CC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(O)c1cc2cccc(C(F)(F)F)c2[nH]1.
What is the InChIKey of (2'S,3R)-1'-[(2S)-2-[[hydroxy-[7-(trifluoromethyl)-1H-indol-2-yl]methyl]-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile?
The InChIKey is JEJDYTRNLAMQHX-VEWNWFEPSA-N. The full InChI is InChI=1S/C29H30F3N5O3/c1-16(2)11-23(36(3)25(38)22-12-17-7-6-9-20(24(17)34-22)29(30,31)32)26(39)37-15-28(13-18(37)14-33)19-8-4-5-10-21(19)35-27(28)40/h4-10,12,16,18,23,25,34,38H,11,13,15H2,1-3H3,(H,35,40)/t18-,23-,25?,28-/m0/s1.
What are the key properties of (2'S,3R)-1'-[(2S)-2-[[hydroxy-[7-(trifluoromethyl)-1H-indol-2-yl]methyl]-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile?
(2'S,3R)-1'-[(2S)-2-[[hydroxy-[7-(trifluoromethyl)-1H-indol-2-yl]methyl]-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile has a molecular weight of 553.59 g/mol, XLogP of 4.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-1'-[(2S)-2-[[hydroxy-[7-(trifluoromethyl)-1H-indol-2-yl]methyl]-methylamino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile is sourced from PubChem (CID 167075981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).