N-[(4-methylcyclohexyl)methyl]-1-(quinolin-6-ylmethyl)-5-(trifluoromethyl)indole-7-carboxamide;methyl formate

C30H32F3N3O3 — CID 143893711

IUPACN-[(4-methylcyclohexyl)methyl]-1-(quinolin-6-ylmethyl)-5-(trifluoromethyl)indole-7-carboxamide;methyl formate
SMILESCC1CCC(CNC(=O)c2cc(C(F)(F)F)cc3ccn(Cc4ccc5ncccc5c4)c23)CC1.COC=O
InChIInChI=1S/C28H28F3N3O.C2H4O2/c1-18-4-6-19(7-5-18)16-33-27(35)24-15-23(28(29,30)31)14-22-10-12-34(26(22)24)17-20-8-9-25-21(13-20)3-2-11-32-25;1-4-2-3/h2-3,8-15,18-19H,4-7,16-17H2,1H3,(H,33,35);2H,1H3
InChIKeyYCMLTBSYFGZRFN-UHFFFAOYSA-N
MW539.60 g/mol
LogP6.60
Rot. Bonds6

About N-[(4-methylcyclohexyl)methyl]-1-(quinolin-6-ylmethyl)-5-(trifluoromethyl)indole-7-carboxamide;methyl formate

N-[(4-methylcyclohexyl)methyl]-1-(quinolin-6-ylmethyl)-5-(trifluoromethyl)indole-7-carboxamide;methyl formate (PubChem CID 143893711) has the molecular formula C30H32F3N3O3 and a molecular weight of 539.60 g/mol. Its IUPAC name is N-[(4-methylcyclohexyl)methyl]-1-(quinolin-6-ylmethyl)-5-(trifluoromethyl)indole-7-carboxamide;methyl formate.

Molecular Properties

Compound NameN-[(4-methylcyclohexyl)methyl]-1-(quinolin-6-ylmethyl)-5-(trifluoromethyl)indole-7-carboxamide;methyl formate
PubChem CID143893711
Molecular FormulaC30H32F3N3O3
Molecular Weight539.60 g/mol
Exact Mass539.24
IUPAC NameN-[(4-methylcyclohexyl)methyl]-1-(quinolin-6-ylmethyl)-5-(trifluoromethyl)indole-7-carboxamide;methyl formate
SMILESCC1CCC(CNC(=O)c2cc(C(F)(F)F)cc3ccn(Cc4ccc5ncccc5c4)c23)CC1.COC=O
InChIInChI=1S/C28H28F3N3O.C2H4O2/c1-18-4-6-19(7-5-18)16-33-27(35)24-15-23(28(29,30)31)14-22-10-12-34(26(22)24)17-20-8-9-25-21(13-20)3-2-11-32-25;1-4-2-3/h2-3,8-15,18-19H,4-7,16-17H2,1H3,(H,33,35);2H,1H3
InChIKeyYCMLTBSYFGZRFN-UHFFFAOYSA-N
XLogP6.60
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.60
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethylphenyl)-3-[2-(4-pyridin-4-ylbutylamino)ethyl]-N,N-bis(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide
CID 44293134
[4-[3-(Aminomethyl)phenyl]piperidin-1-yl]-(1-methylindol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 10139526
N-(p-(Trifluoromethyl)phenyl)quinoline-8-carboxamide
CID 10495593
9-Ethyl-9H-carbazole-3-carboxylic acid (2-pyridin-4-yl-ethyl)-amide
CID 10958843
6-Pyridin-2-yl-3,4-dihydro-2H-[1,4]diazepino[6,7,1-hi]indol-1-one
CID 11448426
4-(4-fluorophenyl)-N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
CID 18436085
N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]quinoline-6-carboxamide
CID 22057968
5-(3,5-dimethylphenyl)-N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide
CID 25060654
N-[(2S)-1-(dipentylamino)-3-(5-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]quinoline-3-carboxamide
CID 44341613
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

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylcyclohexyl)methyl]-1-(quinolin-6-ylmethyl)-5-(trifluoromethyl)indole-7-carboxamide;methyl formate?
The IUPAC name of N-[(4-methylcyclohexyl)methyl]-1-(quinolin-6-ylmethyl)-5-(trifluoromethyl)indole-7-carboxamide;methyl formate (CID 143893711) is N-[(4-methylcyclohexyl)methyl]-1-(quinolin-6-ylmethyl)-5-(trifluoromethyl)indole-7-carboxamide;methyl formate.
What is the SMILES notation for N-[(4-methylcyclohexyl)methyl]-1-(quinolin-6-ylmethyl)-5-(trifluoromethyl)indole-7-carboxamide;methyl formate?
The canonical SMILES for N-[(4-methylcyclohexyl)methyl]-1-(quinolin-6-ylmethyl)-5-(trifluoromethyl)indole-7-carboxamide;methyl formate is CC1CCC(CNC(=O)c2cc(C(F)(F)F)cc3ccn(Cc4ccc5ncccc5c4)c23)CC1.COC=O.
What is the InChIKey of N-[(4-methylcyclohexyl)methyl]-1-(quinolin-6-ylmethyl)-5-(trifluoromethyl)indole-7-carboxamide;methyl formate?
The InChIKey is YCMLTBSYFGZRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O.C2H4O2/c1-18-4-6-19(7-5-18)16-33-27(35)24-15-23(28(29,30)31)14-22-10-12-34(26(22)24)17-20-8-9-25-21(13-20)3-2-11-32-25;1-4-2-3/h2-3,8-15,18-19H,4-7,16-17H2,1H3,(H,33,35);2H,1H3.
What are the key properties of N-[(4-methylcyclohexyl)methyl]-1-(quinolin-6-ylmethyl)-5-(trifluoromethyl)indole-7-carboxamide;methyl formate?
N-[(4-methylcyclohexyl)methyl]-1-(quinolin-6-ylmethyl)-5-(trifluoromethyl)indole-7-carboxamide;methyl formate has a molecular weight of 539.60 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylcyclohexyl)methyl]-1-(quinolin-6-ylmethyl)-5-(trifluoromethyl)indole-7-carboxamide;methyl formate is sourced from PubChem (CID 143893711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).