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

C17H19ClN2O — CID 91457088

IUPACN-(2-chloro-4-methylidenecyclohexyl)-1-methylindole-3-carboxamide
SMILESC=C1CCC(NC(=O)c2cn(C)c3ccccc23)C(Cl)C1
InChIInChI=1S/C17H19ClN2O/c1-11-7-8-15(14(18)9-11)19-17(21)13-10-20(2)16-6-4-3-5-12(13)16/h3-6,10,14-15H,1,7-9H2,2H3,(H,19,21)
InChIKeyVWRRHRORFVQUSF-UHFFFAOYSA-N
MW302.80 g/mol
LogP3.62
Rot. Bonds2

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

N-(2-chloro-4-methylidenecyclohexyl)-1-methylindole-3-carboxamide (PubChem CID 91457088) has the molecular formula C17H19ClN2O and a molecular weight of 302.80 g/mol. Its IUPAC name is N-(2-chloro-4-methylidenecyclohexyl)-1-methylindole-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylidenecyclohexyl)-1-methylindole-3-carboxamide
PubChem CID91457088
Molecular FormulaC17H19ClN2O
Molecular Weight302.80 g/mol
Exact Mass302.12
IUPAC NameN-(2-chloro-4-methylidenecyclohexyl)-1-methylindole-3-carboxamide
SMILESC=C1CCC(NC(=O)c2cn(C)c3ccccc23)C(Cl)C1
InChIInChI=1S/C17H19ClN2O/c1-11-7-8-15(14(18)9-11)19-17(21)13-10-20(2)16-6-4-3-5-12(13)16/h3-6,10,14-15H,1,7-9H2,2H3,(H,19,21)
InChIKeyVWRRHRORFVQUSF-UHFFFAOYSA-N
XLogP3.62
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 53.62
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-4-methylidenecyclohexyl)-1-methylindole-3-carboxamide?
The IUPAC name of N-(2-chloro-4-methylidenecyclohexyl)-1-methylindole-3-carboxamide (CID 91457088) is N-(2-chloro-4-methylidenecyclohexyl)-1-methylindole-3-carboxamide.
What is the SMILES notation for N-(2-chloro-4-methylidenecyclohexyl)-1-methylindole-3-carboxamide?
The canonical SMILES for N-(2-chloro-4-methylidenecyclohexyl)-1-methylindole-3-carboxamide is C=C1CCC(NC(=O)c2cn(C)c3ccccc23)C(Cl)C1.
What is the InChIKey of N-(2-chloro-4-methylidenecyclohexyl)-1-methylindole-3-carboxamide?
The InChIKey is VWRRHRORFVQUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O/c1-11-7-8-15(14(18)9-11)19-17(21)13-10-20(2)16-6-4-3-5-12(13)16/h3-6,10,14-15H,1,7-9H2,2H3,(H,19,21).
What are the key properties of N-(2-chloro-4-methylidenecyclohexyl)-1-methylindole-3-carboxamide?
N-(2-chloro-4-methylidenecyclohexyl)-1-methylindole-3-carboxamide has a molecular weight of 302.80 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylidenecyclohexyl)-1-methylindole-3-carboxamide is sourced from PubChem (CID 91457088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).