N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethylbutanamide

C31H43N3O3 — CID 3505727

About N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethylbutanamide

N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethylbutanamide (PubChem CID 3505727) has the molecular formula C31H43N3O3 and a molecular weight of 505.70 g/mol. Its IUPAC name is N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethylbutanamide
• PubChem CID: 3505727
• Molecular Formula: C31H43N3O3
• Molecular Weight: 505.70 g/mol
• Exact Mass: 505.33
• IUPAC Name: N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethylbutanamide
• SMILES: CCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OCC)cc1)C(=O)CC(C)(C)C
• InChI: InChI=1S/C31H43N3O3/c1-6-8-18-33(29(35)20-31(3,4)5)23-30(36)34(22-24-13-15-26(16-14-24)37-7-2)19-17-25-21-32-28-12-10-9-11-27(25)28/h9-16,21,32H,6-8,17-20,22-23H2,1-5H3
• InChIKey: FXGSDXPCAINAPC-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 65.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.70
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethylbutanamide (CID 3505727) is N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethylbutanamide.

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

The canonical SMILES for N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethylbutanamide is CCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OCC)cc1)C(=O)CC(C)(C)C.

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

The InChIKey is FXGSDXPCAINAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O3/c1-6-8-18-33(29(35)20-31(3,4)5)23-30(36)34(22-24-13-15-26(16-14-24)37-7-2)19-17-25-21-32-28-12-10-9-11-27(25)28/h9-16,21,32H,6-8,17-20,22-23H2,1-5H3.

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

N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethylbutanamide has a molecular weight of 505.70 g/mol, XLogP of 6.20, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 3505727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).