N-butyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]butanamide

C29H40N4O2 — CID 42772355

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

N-butyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]butanamide (PubChem CID 42772355) has the molecular formula C29H40N4O2 and a molecular weight of 476.67 g/mol. Its IUPAC name is N-butyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]butanamide.

Molecular Properties

• Compound Name: N-butyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]butanamide
• PubChem CID: 42772355
• Molecular Formula: C29H40N4O2
• Molecular Weight: 476.67 g/mol
• Exact Mass: 476.32
• IUPAC Name: N-butyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]butanamide
• SMILES: CCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(N(C)C)cc1)C(=O)CCC
• InChI: InChI=1S/C29H40N4O2/c1-5-7-18-32(28(34)10-6-2)22-29(35)33(21-23-13-15-25(16-14-23)31(3)4)19-17-24-20-30-27-12-9-8-11-26(24)27/h8-9,11-16,20,30H,5-7,10,17-19,21-22H2,1-4H3
• InChIKey: OBBXLNMIDJYSHI-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 59.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.67
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-butyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]butanamide?

The IUPAC name of N-butyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]butanamide (CID 42772355) is N-butyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]butanamide.

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

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

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

The InChIKey is OBBXLNMIDJYSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O2/c1-5-7-18-32(28(34)10-6-2)22-29(35)33(21-23-13-15-25(16-14-23)31(3)4)19-17-24-20-30-27-12-9-8-11-26(24)27/h8-9,11-16,20,30H,5-7,10,17-19,21-22H2,1-4H3.

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

N-butyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]butanamide has a molecular weight of 476.67 g/mol, XLogP of 5.23, 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-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]butanamide is sourced from PubChem (CID 42772355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).