N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methylindole-5-carboxamide

C18H20N2O — CID 99794880

IUPACN-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methylindole-5-carboxamide
SMILESCn1ccc2cc(C(=O)NC[C@@H]3C[C@H]4C=C[C@@H]3C4)ccc21
InChIInChI=1S/C18H20N2O/c1-20-7-6-14-10-15(4-5-17(14)20)18(21)19-11-16-9-12-2-3-13(16)8-12/h2-7,10,12-13,16H,8-9,11H2,1H3,(H,19,21)/t12-,13+,16-/m0/s1
InChIKeyGADGEYQNEKBZJW-ZENOOKHLSA-N
MW280.37 g/mol
LogP3.12
Rot. Bonds3

About N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methylindole-5-carboxamide

N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methylindole-5-carboxamide (PubChem CID 99794880) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methylindole-5-carboxamide.

Molecular Properties

Compound NameN-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methylindole-5-carboxamide
PubChem CID99794880
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC NameN-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methylindole-5-carboxamide
SMILESCn1ccc2cc(C(=O)NC[C@@H]3C[C@H]4C=C[C@@H]3C4)ccc21
InChIInChI=1S/C18H20N2O/c1-20-7-6-14-10-15(4-5-17(14)20)18(21)19-11-16-9-12-2-3-13(16)8-12/h2-7,10,12-13,16H,8-9,11H2,1H3,(H,19,21)/t12-,13+,16-/m0/s1
InChIKeyGADGEYQNEKBZJW-ZENOOKHLSA-N
XLogP3.12
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methylindole-5-carboxamide?
The IUPAC name of N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methylindole-5-carboxamide (CID 99794880) is N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methylindole-5-carboxamide.
What is the SMILES notation for N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methylindole-5-carboxamide?
The canonical SMILES for N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methylindole-5-carboxamide is Cn1ccc2cc(C(=O)NC[C@@H]3C[C@H]4C=C[C@@H]3C4)ccc21.
What is the InChIKey of N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methylindole-5-carboxamide?
The InChIKey is GADGEYQNEKBZJW-ZENOOKHLSA-N. The full InChI is InChI=1S/C18H20N2O/c1-20-7-6-14-10-15(4-5-17(14)20)18(21)19-11-16-9-12-2-3-13(16)8-12/h2-7,10,12-13,16H,8-9,11H2,1H3,(H,19,21)/t12-,13+,16-/m0/s1.
What are the key properties of N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methylindole-5-carboxamide?
N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methylindole-5-carboxamide has a molecular weight of 280.37 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methylindole-5-carboxamide is sourced from PubChem (CID 99794880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).