4-tert-butyl-N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide

C34H39Cl2N3O2 — CID 4276703

About 4-tert-butyl-N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide

4-tert-butyl-N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide (PubChem CID 4276703) has the molecular formula C34H39Cl2N3O2 and a molecular weight of 592.61 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
• PubChem CID: 4276703
• Molecular Formula: C34H39Cl2N3O2
• Molecular Weight: 592.61 g/mol
• Exact Mass: 591.24
• IUPAC Name: 4-tert-butyl-N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
• SMILES: CC(C)CN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C34H39Cl2N3O2/c1-23(2)20-39(33(41)25-11-13-27(14-12-25)34(3,4)5)22-32(40)38(21-24-10-15-29(35)30(36)18-24)17-16-26-19-37-31-9-7-6-8-28(26)31/h6-15,18-19,23,37H,16-17,20-22H2,1-5H3
• InChIKey: NEYCMOYHXAWWPE-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.61
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 4-tert-butyl-N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide (CID 4276703) is 4-tert-butyl-N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide.

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

The canonical SMILES for 4-tert-butyl-N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide is CC(C)CN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccc(C(C)(C)C)cc1.

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

The InChIKey is NEYCMOYHXAWWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39Cl2N3O2/c1-23(2)20-39(33(41)25-11-13-27(14-12-25)34(3,4)5)22-32(40)38(21-24-10-15-29(35)30(36)18-24)17-16-26-19-37-31-9-7-6-8-28(26)31/h6-15,18-19,23,37H,16-17,20-22H2,1-5H3.

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

4-tert-butyl-N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide has a molecular weight of 592.61 g/mol, XLogP of 8.14, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 4276703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).