4,6,7-trifluoro-N-[(3R,6R)-6-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2,8,8-trimethyl-4-oxononan-3-yl]-1H-indole-2-carboxamide

C34H36F3N5O4 — CID 164979484

IUPAC4,6,7-trifluoro-N-[(3R,6R)-6-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2,8,8-trimethyl-4-oxononan-3-yl]-1H-indole-2-carboxamide
SMILES[C-]#[N+][C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@H](NC(=O)c1cc3c(F)cc(F)c(F)c3[nH]1)C(C)C)CC(C)(C)C)C(=O)Nc1ccccc12
InChIInChI=1S/C34H36F3N5O4/c1-17(2)28(41-30(44)24-12-19-21(35)13-22(36)27(37)29(19)39-24)25(43)11-18(14-33(3,4)5)31(45)42-16-34(15-26(42)38-6)20-9-7-8-10-23(20)40-32(34)46/h7-10,12-13,17-18,26,28,39H,11,14-16H2,1-5H3,(H,40,46)(H,41,44)/t18-,26-,28+,34-/m0/s1
InChIKeyFGRKGJHKJLPCSK-LDNMCLIMSA-N
MW635.69 g/mol
LogP5.72
Rot. Bonds8

About 4,6,7-trifluoro-N-[(3R,6R)-6-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2,8,8-trimethyl-4-oxononan-3-yl]-1H-indole-2-carboxamide

4,6,7-trifluoro-N-[(3R,6R)-6-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2,8,8-trimethyl-4-oxononan-3-yl]-1H-indole-2-carboxamide (PubChem CID 164979484) has the molecular formula C34H36F3N5O4 and a molecular weight of 635.69 g/mol. Its IUPAC name is 4,6,7-trifluoro-N-[(3R,6R)-6-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2,8,8-trimethyl-4-oxononan-3-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4,6,7-trifluoro-N-[(3R,6R)-6-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2,8,8-trimethyl-4-oxononan-3-yl]-1H-indole-2-carboxamide
PubChem CID164979484
Molecular FormulaC34H36F3N5O4
Molecular Weight635.69 g/mol
Exact Mass635.27
IUPAC Name4,6,7-trifluoro-N-[(3R,6R)-6-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2,8,8-trimethyl-4-oxononan-3-yl]-1H-indole-2-carboxamide
SMILES[C-]#[N+][C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@H](NC(=O)c1cc3c(F)cc(F)c(F)c3[nH]1)C(C)C)CC(C)(C)C)C(=O)Nc1ccccc12
InChIInChI=1S/C34H36F3N5O4/c1-17(2)28(41-30(44)24-12-19-21(35)13-22(36)27(37)29(19)39-24)25(43)11-18(14-33(3,4)5)31(45)42-16-34(15-26(42)38-6)20-9-7-8-10-23(20)40-32(34)46/h7-10,12-13,17-18,26,28,39H,11,14-16H2,1-5H3,(H,40,46)(H,41,44)/t18-,26-,28+,34-/m0/s1
InChIKeyFGRKGJHKJLPCSK-LDNMCLIMSA-N
XLogP5.72
TPSA115.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.69
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4,6,7-trifluoro-N-[(3R,6R)-6-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2,8,8-trimethyl-4-oxononan-3-yl]-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6,7-trifluoro-N-[(3R,6R)-6-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2,8,8-trimethyl-4-oxononan-3-yl]-1H-indole-2-carboxamide?
The IUPAC name of 4,6,7-trifluoro-N-[(3R,6R)-6-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2,8,8-trimethyl-4-oxononan-3-yl]-1H-indole-2-carboxamide (CID 164979484) is 4,6,7-trifluoro-N-[(3R,6R)-6-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2,8,8-trimethyl-4-oxononan-3-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 4,6,7-trifluoro-N-[(3R,6R)-6-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2,8,8-trimethyl-4-oxononan-3-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 4,6,7-trifluoro-N-[(3R,6R)-6-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2,8,8-trimethyl-4-oxononan-3-yl]-1H-indole-2-carboxamide is [C-]#[N+][C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@H](NC(=O)c1cc3c(F)cc(F)c(F)c3[nH]1)C(C)C)CC(C)(C)C)C(=O)Nc1ccccc12.
What is the InChIKey of 4,6,7-trifluoro-N-[(3R,6R)-6-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2,8,8-trimethyl-4-oxononan-3-yl]-1H-indole-2-carboxamide?
The InChIKey is FGRKGJHKJLPCSK-LDNMCLIMSA-N. The full InChI is InChI=1S/C34H36F3N5O4/c1-17(2)28(41-30(44)24-12-19-21(35)13-22(36)27(37)29(19)39-24)25(43)11-18(14-33(3,4)5)31(45)42-16-34(15-26(42)38-6)20-9-7-8-10-23(20)40-32(34)46/h7-10,12-13,17-18,26,28,39H,11,14-16H2,1-5H3,(H,40,46)(H,41,44)/t18-,26-,28+,34-/m0/s1.
What are the key properties of 4,6,7-trifluoro-N-[(3R,6R)-6-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2,8,8-trimethyl-4-oxononan-3-yl]-1H-indole-2-carboxamide?
4,6,7-trifluoro-N-[(3R,6R)-6-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2,8,8-trimethyl-4-oxononan-3-yl]-1H-indole-2-carboxamide has a molecular weight of 635.69 g/mol, XLogP of 5.72, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,7-trifluoro-N-[(3R,6R)-6-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2,8,8-trimethyl-4-oxononan-3-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 164979484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).