N-butan-2-yl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dimethoxybenzamide

C34H42N4O4 — CID 42777830

About N-butan-2-yl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dimethoxybenzamide

N-butan-2-yl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dimethoxybenzamide (PubChem CID 42777830) has the molecular formula C34H42N4O4 and a molecular weight of 570.73 g/mol. Its IUPAC name is N-butan-2-yl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-butan-2-yl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dimethoxybenzamide
• PubChem CID: 42777830
• Molecular Formula: C34H42N4O4
• Molecular Weight: 570.73 g/mol
• Exact Mass: 570.32
• IUPAC Name: N-butan-2-yl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dimethoxybenzamide
• SMILES: CCC(C)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(N(C)C)cc1)C(=O)c1ccc(OC)cc1OC
• InChI: InChI=1S/C34H42N4O4/c1-7-24(2)38(34(40)30-17-16-28(41-5)20-32(30)42-6)23-33(39)37(22-25-12-14-27(15-13-25)36(3)4)19-18-26-21-35-31-11-9-8-10-29(26)31/h8-17,20-21,24,35H,7,18-19,22-23H2,1-6H3
• InChIKey: BYUTURXFDLTDKN-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 78.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.73
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dimethoxybenzamide?

The IUPAC name of N-butan-2-yl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dimethoxybenzamide (CID 42777830) is N-butan-2-yl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dimethoxybenzamide.

What is the SMILES notation for N-butan-2-yl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dimethoxybenzamide?

The canonical SMILES for N-butan-2-yl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dimethoxybenzamide is CCC(C)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(N(C)C)cc1)C(=O)c1ccc(OC)cc1OC.

What is the InChIKey of N-butan-2-yl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dimethoxybenzamide?

The InChIKey is BYUTURXFDLTDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O4/c1-7-24(2)38(34(40)30-17-16-28(41-5)20-32(30)42-6)23-33(39)37(22-25-12-14-27(15-13-25)36(3)4)19-18-26-21-35-31-11-9-8-10-29(26)31/h8-17,20-21,24,35H,7,18-19,22-23H2,1-6H3.

What are the key properties of N-butan-2-yl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dimethoxybenzamide?

N-butan-2-yl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dimethoxybenzamide has a molecular weight of 570.73 g/mol, XLogP of 5.76, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dimethoxybenzamide is sourced from PubChem (CID 42777830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).