N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)acetamide

About N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)acetamide

N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 42696733) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name	N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)acetamide
PubChem CID	42696733
Molecular Formula	C29H34N2O2
Molecular Weight	442.60 g/mol
Exact Mass	442.26
IUPAC Name	N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)acetamide
SMILES	COc1ccc(CC(=O)N(CCc2c[nH]c3ccccc23)CC2=CCC3CC2C3(C)C)cc1
InChI	InChI=1S/C29H34N2O2/c1-29(2)23-11-10-22(26(29)17-23)19-31(28(32)16-20-8-12-24(33-3)13-9-20)15-14-21-18-30-27-7-5-4-6-25(21)27/h4-10,12-13,18,23,26,30H,11,14-17,19H2,1-3H3
InChIKey	KWRYXNBXTZNJCB-UHFFFAOYSA-N
XLogP	5.78
TPSA	45.33 Å²
H-Bond Donors	1
H-Bond Acceptors	2
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.60
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)acetamide?

The IUPAC name of N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)acetamide (CID 42696733) is N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)acetamide.

What is the SMILES notation for N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)acetamide?

The canonical SMILES for N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)N(CCc2c[nH]c3ccccc23)CC2=CCC3CC2C3(C)C)cc1.

What is the InChIKey of N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)acetamide?

The InChIKey is KWRYXNBXTZNJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O2/c1-29(2)23-11-10-22(26(29)17-23)19-31(28(32)16-20-8-12-24(33-3)13-9-20)15-14-21-18-30-27-7-5-4-6-25(21)27/h4-10,12-13,18,23,26,30H,11,14-17,19H2,1-3H3.

What are the key properties of N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)acetamide?

N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 442.60 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 42696733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).