[4-[[[1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexyl] formate

C28H26F3N3O3 — CID 87184286

IUPAC[4-[[[1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexyl] formate
SMILESO=COC1CCC(CNC(=O)c2cc(C(F)(F)F)cc3ccn(Cc4ccc5ccccc5n4)c23)CC1
InChIInChI=1S/C28H26F3N3O3/c29-28(30,31)21-13-20-11-12-34(16-22-8-7-19-3-1-2-4-25(19)33-22)26(20)24(14-21)27(36)32-15-18-5-9-23(10-6-18)37-17-35/h1-4,7-8,11-14,17-18,23H,5-6,9-10,15-16H2,(H,32,36)
InChIKeySLNZJFOBXMBMKA-UHFFFAOYSA-N
MW509.53 g/mol
LogP5.72
Rot. Bonds7

About [4-[[[1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexyl] formate

[4-[[[1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexyl] formate (PubChem CID 87184286) has the molecular formula C28H26F3N3O3 and a molecular weight of 509.53 g/mol. Its IUPAC name is [4-[[[1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexyl] formate.

Molecular Properties

Compound Name[4-[[[1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexyl] formate
PubChem CID87184286
Molecular FormulaC28H26F3N3O3
Molecular Weight509.53 g/mol
Exact Mass509.19
IUPAC Name[4-[[[1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexyl] formate
SMILESO=COC1CCC(CNC(=O)c2cc(C(F)(F)F)cc3ccn(Cc4ccc5ccccc5n4)c23)CC1
InChIInChI=1S/C28H26F3N3O3/c29-28(30,31)21-13-20-11-12-34(16-22-8-7-19-3-1-2-4-25(19)33-22)26(20)24(14-21)27(36)32-15-18-5-9-23(10-6-18)37-17-35/h1-4,7-8,11-14,17-18,23H,5-6,9-10,15-16H2,(H,32,36)
InChIKeySLNZJFOBXMBMKA-UHFFFAOYSA-N
XLogP5.72
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[[1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexyl] formate?
The IUPAC name of [4-[[[1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexyl] formate (CID 87184286) is [4-[[[1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexyl] formate.
What is the SMILES notation for [4-[[[1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexyl] formate?
The canonical SMILES for [4-[[[1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexyl] formate is O=COC1CCC(CNC(=O)c2cc(C(F)(F)F)cc3ccn(Cc4ccc5ccccc5n4)c23)CC1.
What is the InChIKey of [4-[[[1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexyl] formate?
The InChIKey is SLNZJFOBXMBMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O3/c29-28(30,31)21-13-20-11-12-34(16-22-8-7-19-3-1-2-4-25(19)33-22)26(20)24(14-21)27(36)32-15-18-5-9-23(10-6-18)37-17-35/h1-4,7-8,11-14,17-18,23H,5-6,9-10,15-16H2,(H,32,36).
What are the key properties of [4-[[[1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexyl] formate?
[4-[[[1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexyl] formate has a molecular weight of 509.53 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexyl] formate is sourced from PubChem (CID 87184286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).