1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[2-(dimethylamino)-2-oxoethyl]indol-5-yl]-N-methylcyclopropane-1-carboxamide

C28H33N3O4 — CID 163610041

About 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[2-(dimethylamino)-2-oxoethyl]indol-5-yl]-N-methylcyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[2-(dimethylamino)-2-oxoethyl]indol-5-yl]-N-methylcyclopropane-1-carboxamide (PubChem CID 163610041) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[2-(dimethylamino)-2-oxoethyl]indol-5-yl]-N-methylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[2-(dimethylamino)-2-oxoethyl]indol-5-yl]-N-methylcyclopropane-1-carboxamide
• PubChem CID: 163610041
• Molecular Formula: C28H33N3O4
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.25
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[2-(dimethylamino)-2-oxoethyl]indol-5-yl]-N-methylcyclopropane-1-carboxamide
• SMILES: CN(C)C(=O)Cn1c(C(C)(C)C)cc2cc(N(C)C(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc21
• InChI: InChI=1S/C28H33N3O4/c1-27(2,3)24-14-18-13-20(8-9-21(18)31(24)16-25(32)29(4)5)30(6)26(33)28(11-12-28)19-7-10-22-23(15-19)35-17-34-22/h7-10,13-15H,11-12,16-17H2,1-6H3
• InChIKey: HFDARQIGYWGDGK-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 64.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.59
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[2-(dimethylamino)-2-oxoethyl]indol-5-yl]-N-methylcyclopropane-1-carboxamide?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[2-(dimethylamino)-2-oxoethyl]indol-5-yl]-N-methylcyclopropane-1-carboxamide (CID 163610041) is 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[2-(dimethylamino)-2-oxoethyl]indol-5-yl]-N-methylcyclopropane-1-carboxamide.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[2-(dimethylamino)-2-oxoethyl]indol-5-yl]-N-methylcyclopropane-1-carboxamide?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[2-(dimethylamino)-2-oxoethyl]indol-5-yl]-N-methylcyclopropane-1-carboxamide is CN(C)C(=O)Cn1c(C(C)(C)C)cc2cc(N(C)C(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc21.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[2-(dimethylamino)-2-oxoethyl]indol-5-yl]-N-methylcyclopropane-1-carboxamide?

The InChIKey is HFDARQIGYWGDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-27(2,3)24-14-18-13-20(8-9-21(18)31(24)16-25(32)29(4)5)30(6)26(33)28(11-12-28)19-7-10-22-23(15-19)35-17-34-22/h7-10,13-15H,11-12,16-17H2,1-6H3.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[2-(dimethylamino)-2-oxoethyl]indol-5-yl]-N-methylcyclopropane-1-carboxamide?

1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[2-(dimethylamino)-2-oxoethyl]indol-5-yl]-N-methylcyclopropane-1-carboxamide has a molecular weight of 475.59 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[2-(dimethylamino)-2-oxoethyl]indol-5-yl]-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 163610041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).