methyl 4-[[[1-(quinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate

C29H28F3N3O3 — CID 58306996

IUPACmethyl 4-[[[1-(quinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNC(=O)c2cc(C(F)(F)F)cc3ccn(Cc4cnc5ccccc5c4)c23)CC1
InChIInChI=1S/C29H28F3N3O3/c1-38-28(37)20-8-6-18(7-9-20)15-34-27(36)24-14-23(29(30,31)32)13-22-10-11-35(26(22)24)17-19-12-21-4-2-3-5-25(21)33-16-19/h2-5,10-14,16,18,20H,6-9,15,17H2,1H3,(H,34,36)
InChIKeyITJZODNKHLWACQ-UHFFFAOYSA-N
MW523.56 g/mol
LogP5.97
Rot. Bonds6

About methyl 4-[[[1-(quinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate

methyl 4-[[[1-(quinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 58306996) has the molecular formula C29H28F3N3O3 and a molecular weight of 523.56 g/mol. Its IUPAC name is methyl 4-[[[1-(quinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[1-(quinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID58306996
Molecular FormulaC29H28F3N3O3
Molecular Weight523.56 g/mol
Exact Mass523.21
IUPAC Namemethyl 4-[[[1-(quinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNC(=O)c2cc(C(F)(F)F)cc3ccn(Cc4cnc5ccccc5c4)c23)CC1
InChIInChI=1S/C29H28F3N3O3/c1-38-28(37)20-8-6-18(7-9-20)15-34-27(36)24-14-23(29(30,31)32)13-22-10-11-35(26(22)24)17-19-12-21-4-2-3-5-25(21)33-16-19/h2-5,10-14,16,18,20H,6-9,15,17H2,1H3,(H,34,36)
InChIKeyITJZODNKHLWACQ-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-(quinolin-3-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-(quinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[[1-(quinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate (CID 58306996) is methyl 4-[[[1-(quinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[[1-(quinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[[1-(quinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(CNC(=O)c2cc(C(F)(F)F)cc3ccn(Cc4cnc5ccccc5c4)c23)CC1.
What is the InChIKey of methyl 4-[[[1-(quinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is ITJZODNKHLWACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O3/c1-38-28(37)20-8-6-18(7-9-20)15-34-27(36)24-14-23(29(30,31)32)13-22-10-11-35(26(22)24)17-19-12-21-4-2-3-5-25(21)33-16-19/h2-5,10-14,16,18,20H,6-9,15,17H2,1H3,(H,34,36).
What are the key properties of methyl 4-[[[1-(quinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
methyl 4-[[[1-(quinolin-3-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-(quinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 58306996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).