5-fluoro-N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide

C28H28FN5O3 — CID 164777015

IUPAC5-fluoro-N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide
SMILES[C-]#[N+][C@@H]1C[C@@]2(CN1C(=O)[C@H](CC(C)C)N(C)C(=O)c1cc3cc(F)ccc3[nH]1)C(=O)Nc1ccccc12
InChIInChI=1S/C28H28FN5O3/c1-16(2)11-23(33(4)25(35)22-13-17-12-18(29)9-10-20(17)31-22)26(36)34-15-28(14-24(34)30-3)19-7-5-6-8-21(19)32-27(28)37/h5-10,12-13,16,23-24,31H,11,14-15H2,1-2,4H3,(H,32,37)/t23-,24-,28-/m0/s1
InChIKeyNQSKIKXPLHDWIU-QONNDPFASA-N
MW501.56 g/mol
LogP4.16
Rot. Bonds5

About 5-fluoro-N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide

5-fluoro-N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide (PubChem CID 164777015) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is 5-fluoro-N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide
PubChem CID164777015
Molecular FormulaC28H28FN5O3
Molecular Weight501.56 g/mol
Exact Mass501.22
IUPAC Name5-fluoro-N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide
SMILES[C-]#[N+][C@@H]1C[C@@]2(CN1C(=O)[C@H](CC(C)C)N(C)C(=O)c1cc3cc(F)ccc3[nH]1)C(=O)Nc1ccccc12
InChIInChI=1S/C28H28FN5O3/c1-16(2)11-23(33(4)25(35)22-13-17-12-18(29)9-10-20(17)31-22)26(36)34-15-28(14-24(34)30-3)19-7-5-6-8-21(19)32-27(28)37/h5-10,12-13,16,23-24,31H,11,14-15H2,1-2,4H3,(H,32,37)/t23-,24-,28-/m0/s1
InChIKeyNQSKIKXPLHDWIU-QONNDPFASA-N
XLogP4.16
TPSA89.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide?
The IUPAC name of 5-fluoro-N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide (CID 164777015) is 5-fluoro-N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for 5-fluoro-N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide?
The canonical SMILES for 5-fluoro-N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide is [C-]#[N+][C@@H]1C[C@@]2(CN1C(=O)[C@H](CC(C)C)N(C)C(=O)c1cc3cc(F)ccc3[nH]1)C(=O)Nc1ccccc12.
What is the InChIKey of 5-fluoro-N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide?
The InChIKey is NQSKIKXPLHDWIU-QONNDPFASA-N. The full InChI is InChI=1S/C28H28FN5O3/c1-16(2)11-23(33(4)25(35)22-13-17-12-18(29)9-10-20(17)31-22)26(36)34-15-28(14-24(34)30-3)19-7-5-6-8-21(19)32-27(28)37/h5-10,12-13,16,23-24,31H,11,14-15H2,1-2,4H3,(H,32,37)/t23-,24-,28-/m0/s1.
What are the key properties of 5-fluoro-N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide?
5-fluoro-N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide has a molecular weight of 501.56 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 164777015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).