methyl 4-[[[1-(quinolin-8-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate

C29H28F3N3O3 — CID 58306645

IUPACmethyl 4-[[[1-(quinolin-8-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNC(=O)c2cc(C(F)(F)F)cc3ccn(Cc4cccc5cccnc45)c23)CC1
InChIInChI=1S/C29H28F3N3O3/c1-38-28(37)20-9-7-18(8-10-20)16-34-27(36)24-15-23(29(30,31)32)14-21-11-13-35(26(21)24)17-22-5-2-4-19-6-3-12-33-25(19)22/h2-6,11-15,18,20H,7-10,16-17H2,1H3,(H,34,36)
InChIKeyGMXOHSJLRFAHGE-UHFFFAOYSA-N
MW523.56 g/mol
LogP5.97
Rot. Bonds6

About methyl 4-[[[1-(quinolin-8-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate

methyl 4-[[[1-(quinolin-8-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 58306645) has the molecular formula C29H28F3N3O3 and a molecular weight of 523.56 g/mol. Its IUPAC name is methyl 4-[[[1-(quinolin-8-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[1-(quinolin-8-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID58306645
Molecular FormulaC29H28F3N3O3
Molecular Weight523.56 g/mol
Exact Mass523.21
IUPAC Namemethyl 4-[[[1-(quinolin-8-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNC(=O)c2cc(C(F)(F)F)cc3ccn(Cc4cccc5cccnc45)c23)CC1
InChIInChI=1S/C29H28F3N3O3/c1-38-28(37)20-9-7-18(8-10-20)16-34-27(36)24-15-23(29(30,31)32)14-21-11-13-35(26(21)24)17-22-5-2-4-19-6-3-12-33-25(19)22/h2-6,11-15,18,20H,7-10,16-17H2,1H3,(H,34,36)
InChIKeyGMXOHSJLRFAHGE-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-8-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

4-(1-(1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)cyclopropyl)benzoic acid
CID 25003075
Methyl 2-(1-(4-fluorobenzyl)-1H-indole-3-carboxamido)-3-methyl butanoate, its optical and geometric isomers, salts and salts of isomers (Other name: MMB-FUBICA)
CID 129522103
(S)-4-(1-(1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 46890659
[4-[3-(Aminomethyl)phenyl]piperidin-1-yl]-(1-methylindol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 10139526
9-Ethyl-9H-carbazole-3-carboxylic acid (2-pyridin-4-yl-ethyl)-amide
CID 10958843
(S)-4-(1-(1-(3-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 24765671
1-[3-[4-[3-(Aminomethyl)phenyl]piperidine-1-carbonyl]indol-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 44398671
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(1H-indol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 44399236
[4-[3-(Aminomethyl)phenyl]piperidin-1-yl]-(1-ethylindol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 44399425
[4-[5-(Aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)indol-3-yl]methanone
CID 52947017
N-[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexyl]quinoline-8-carboxamide
CID 71681028
3-[[4-[3-Methyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 134304713

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[1-(quinolin-8-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[[1-(quinolin-8-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate (CID 58306645) is methyl 4-[[[1-(quinolin-8-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[[1-(quinolin-8-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[[1-(quinolin-8-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(CNC(=O)c2cc(C(F)(F)F)cc3ccn(Cc4cccc5cccnc45)c23)CC1.
What is the InChIKey of methyl 4-[[[1-(quinolin-8-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is GMXOHSJLRFAHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O3/c1-38-28(37)20-9-7-18(8-10-20)16-34-27(36)24-15-23(29(30,31)32)14-21-11-13-35(26(21)24)17-22-5-2-4-19-6-3-12-33-25(19)22/h2-6,11-15,18,20H,7-10,16-17H2,1H3,(H,34,36).
What are the key properties of methyl 4-[[[1-(quinolin-8-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
methyl 4-[[[1-(quinolin-8-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-8-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 58306645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).