N-cyclopropyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]adamantane-1-carboxamide

C35H43N3O3 — CID 3654791

About N-cyclopropyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]adamantane-1-carboxamide

N-cyclopropyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]adamantane-1-carboxamide (PubChem CID 3654791) has the molecular formula C35H43N3O3 and a molecular weight of 553.75 g/mol. Its IUPAC name is N-cyclopropyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]adamantane-1-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]adamantane-1-carboxamide
• PubChem CID: 3654791
• Molecular Formula: C35H43N3O3
• Molecular Weight: 553.75 g/mol
• Exact Mass: 553.33
• IUPAC Name: N-cyclopropyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]adamantane-1-carboxamide
• SMILES: CCOc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(C(=O)C23CC4CC(CC(C4)C2)C3)C2CC2)cc1
• InChI: InChI=1S/C35H43N3O3/c1-2-41-30-11-7-24(8-12-30)22-37(14-13-28-21-36-32-6-4-3-5-31(28)32)33(39)23-38(29-9-10-29)34(40)35-18-25-15-26(19-35)17-27(16-25)20-35/h3-8,11-12,21,25-27,29,36H,2,9-10,13-20,22-23H2,1H3
• InChIKey: NSSNXIHTAJXICS-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 65.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.75
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]adamantane-1-carboxamide?

The IUPAC name of N-cyclopropyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]adamantane-1-carboxamide (CID 3654791) is N-cyclopropyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]adamantane-1-carboxamide.

What is the SMILES notation for N-cyclopropyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]adamantane-1-carboxamide?

The canonical SMILES for N-cyclopropyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]adamantane-1-carboxamide is CCOc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(C(=O)C23CC4CC(CC(C4)C2)C3)C2CC2)cc1.

What is the InChIKey of N-cyclopropyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]adamantane-1-carboxamide?

The InChIKey is NSSNXIHTAJXICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O3/c1-2-41-30-11-7-24(8-12-30)22-37(14-13-28-21-36-32-6-4-3-5-31(28)32)33(39)23-38(29-9-10-29)34(40)35-18-25-15-26(19-35)17-27(16-25)20-35/h3-8,11-12,21,25-27,29,36H,2,9-10,13-20,22-23H2,1H3.

What are the key properties of N-cyclopropyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]adamantane-1-carboxamide?

N-cyclopropyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]adamantane-1-carboxamide has a molecular weight of 553.75 g/mol, XLogP of 6.35, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]adamantane-1-carboxamide is sourced from PubChem (CID 3654791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).