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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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).