methyl 4-[[[1-(isoquinolin-5-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate

C29H28F3N3O3 — CID 58306456

IUPACmethyl 4-[[[1-(isoquinolin-5-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNC(=O)c2cc(C(F)(F)F)cc3ccn(Cc4cccc5cnccc45)c23)CC1
InChIInChI=1S/C29H28F3N3O3/c1-38-28(37)19-7-5-18(6-8-19)15-34-27(36)25-14-23(29(30,31)32)13-20-10-12-35(26(20)25)17-22-4-2-3-21-16-33-11-9-24(21)22/h2-4,9-14,16,18-19H,5-8,15,17H2,1H3,(H,34,36)
InChIKeyQSCCIDVCPREEMV-UHFFFAOYSA-N
MW523.56 g/mol
LogP5.97
Rot. Bonds6

About methyl 4-[[[1-(isoquinolin-5-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate

methyl 4-[[[1-(isoquinolin-5-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 58306456) has the molecular formula C29H28F3N3O3 and a molecular weight of 523.56 g/mol. Its IUPAC name is methyl 4-[[[1-(isoquinolin-5-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[1-(isoquinolin-5-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID58306456
Molecular FormulaC29H28F3N3O3
Molecular Weight523.56 g/mol
Exact Mass523.21
IUPAC Namemethyl 4-[[[1-(isoquinolin-5-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNC(=O)c2cc(C(F)(F)F)cc3ccn(Cc4cccc5cnccc45)c23)CC1
InChIInChI=1S/C29H28F3N3O3/c1-38-28(37)19-7-5-18(6-8-19)15-34-27(36)25-14-23(29(30,31)32)13-20-10-12-35(26(20)25)17-22-4-2-3-21-16-33-11-9-24(21)22/h2-4,9-14,16,18-19H,5-8,15,17H2,1H3,(H,34,36)
InChIKeyQSCCIDVCPREEMV-UHFFFAOYSA-N
XLogP5.97
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.56
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[[1-(isoquinolin-5-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[1-(isoquinolin-5-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[[1-(isoquinolin-5-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate (CID 58306456) is methyl 4-[[[1-(isoquinolin-5-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[[1-(isoquinolin-5-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[[1-(isoquinolin-5-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(CNC(=O)c2cc(C(F)(F)F)cc3ccn(Cc4cccc5cnccc45)c23)CC1.
What is the InChIKey of methyl 4-[[[1-(isoquinolin-5-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is QSCCIDVCPREEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O3/c1-38-28(37)19-7-5-18(6-8-19)15-34-27(36)25-14-23(29(30,31)32)13-20-10-12-35(26(20)25)17-22-4-2-3-21-16-33-11-9-24(21)22/h2-4,9-14,16,18-19H,5-8,15,17H2,1H3,(H,34,36).
What are the key properties of methyl 4-[[[1-(isoquinolin-5-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
methyl 4-[[[1-(isoquinolin-5-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 523.56 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[1-(isoquinolin-5-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 58306456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).