N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-6-fluoro-1-methylindole-3-carboxamide

C17H17ClF2N2O — CID 91521457

IUPACN-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-6-fluoro-1-methylindole-3-carboxamide
SMILESC=C1CC(Cl)C(NC(=O)c2cn(C)c3cc(F)ccc23)CC1F
InChIInChI=1S/C17H17ClF2N2O/c1-9-5-13(18)15(7-14(9)20)21-17(23)12-8-22(2)16-6-10(19)3-4-11(12)16/h3-4,6,8,13-15H,1,5,7H2,2H3,(H,21,23)
InChIKeyNNXYVVIDCRNKPV-UHFFFAOYSA-N
MW338.79 g/mol
LogP3.71
Rot. Bonds2

About N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-6-fluoro-1-methylindole-3-carboxamide

N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-6-fluoro-1-methylindole-3-carboxamide (PubChem CID 91521457) has the molecular formula C17H17ClF2N2O and a molecular weight of 338.79 g/mol. Its IUPAC name is N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-6-fluoro-1-methylindole-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-6-fluoro-1-methylindole-3-carboxamide
PubChem CID91521457
Molecular FormulaC17H17ClF2N2O
Molecular Weight338.79 g/mol
Exact Mass338.10
IUPAC NameN-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-6-fluoro-1-methylindole-3-carboxamide
SMILESC=C1CC(Cl)C(NC(=O)c2cn(C)c3cc(F)ccc23)CC1F
InChIInChI=1S/C17H17ClF2N2O/c1-9-5-13(18)15(7-14(9)20)21-17(23)12-8-22(2)16-6-10(19)3-4-11(12)16/h3-4,6,8,13-15H,1,5,7H2,2H3,(H,21,23)
InChIKeyNNXYVVIDCRNKPV-UHFFFAOYSA-N
XLogP3.71
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-6-fluoro-1-methylindole-3-carboxamide?
The IUPAC name of N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-6-fluoro-1-methylindole-3-carboxamide (CID 91521457) is N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-6-fluoro-1-methylindole-3-carboxamide.
What is the SMILES notation for N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-6-fluoro-1-methylindole-3-carboxamide?
The canonical SMILES for N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-6-fluoro-1-methylindole-3-carboxamide is C=C1CC(Cl)C(NC(=O)c2cn(C)c3cc(F)ccc23)CC1F.
What is the InChIKey of N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-6-fluoro-1-methylindole-3-carboxamide?
The InChIKey is NNXYVVIDCRNKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2N2O/c1-9-5-13(18)15(7-14(9)20)21-17(23)12-8-22(2)16-6-10(19)3-4-11(12)16/h3-4,6,8,13-15H,1,5,7H2,2H3,(H,21,23).
What are the key properties of N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-6-fluoro-1-methylindole-3-carboxamide?
N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-6-fluoro-1-methylindole-3-carboxamide has a molecular weight of 338.79 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-6-fluoro-1-methylindole-3-carboxamide is sourced from PubChem (CID 91521457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).