2-[2-(3,5-dimethylphenyl)-3-[(2R)-1-(4-pyridin-4-ylbutylamino)propan-2-yl]-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide

C36H48N4O — CID 10257059

About 2-[2-(3,5-dimethylphenyl)-3-[(2R)-1-(4-pyridin-4-ylbutylamino)propan-2-yl]-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide

2-[2-(3,5-dimethylphenyl)-3-[(2R)-1-(4-pyridin-4-ylbutylamino)propan-2-yl]-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide (PubChem CID 10257059) has the molecular formula C36H48N4O and a molecular weight of 552.81 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylphenyl)-3-[(2R)-1-(4-pyridin-4-ylbutylamino)propan-2-yl]-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-[2-(3,5-dimethylphenyl)-3-[(2R)-1-(4-pyridin-4-ylbutylamino)propan-2-yl]-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide
• PubChem CID: 10257059
• Molecular Formula: C36H48N4O
• Molecular Weight: 552.81 g/mol
• Exact Mass: 552.38
• IUPAC Name: 2-[2-(3,5-dimethylphenyl)-3-[(2R)-1-(4-pyridin-4-ylbutylamino)propan-2-yl]-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide
• SMILES: CCN(CC)C(=O)C(C)(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c([C@@H](C)CNCCCCc3ccncc3)c2c1
• InChI: InChI=1S/C36H48N4O/c1-8-40(9-2)35(41)36(6,7)30-13-14-32-31(23-30)33(34(39-32)29-21-25(3)20-26(4)22-29)27(5)24-38-17-11-10-12-28-15-18-37-19-16-28/h13-16,18-23,27,38-39H,8-12,17,24H2,1-7H3/t27-/m0/s1
• InChIKey: ABWRPBRGDMLOIX-MHZLTWQESA-N
• XLogP: 7.71
• TPSA: 61.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.81
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylphenyl)-3-[(2R)-1-(4-pyridin-4-ylbutylamino)propan-2-yl]-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide?

The IUPAC name of 2-[2-(3,5-dimethylphenyl)-3-[(2R)-1-(4-pyridin-4-ylbutylamino)propan-2-yl]-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide (CID 10257059) is 2-[2-(3,5-dimethylphenyl)-3-[(2R)-1-(4-pyridin-4-ylbutylamino)propan-2-yl]-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide.

What is the SMILES notation for 2-[2-(3,5-dimethylphenyl)-3-[(2R)-1-(4-pyridin-4-ylbutylamino)propan-2-yl]-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide?

The canonical SMILES for 2-[2-(3,5-dimethylphenyl)-3-[(2R)-1-(4-pyridin-4-ylbutylamino)propan-2-yl]-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide is CCN(CC)C(=O)C(C)(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c([C@@H](C)CNCCCCc3ccncc3)c2c1.

What is the InChIKey of 2-[2-(3,5-dimethylphenyl)-3-[(2R)-1-(4-pyridin-4-ylbutylamino)propan-2-yl]-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide?

The InChIKey is ABWRPBRGDMLOIX-MHZLTWQESA-N. The full InChI is InChI=1S/C36H48N4O/c1-8-40(9-2)35(41)36(6,7)30-13-14-32-31(23-30)33(34(39-32)29-21-25(3)20-26(4)22-29)27(5)24-38-17-11-10-12-28-15-18-37-19-16-28/h13-16,18-23,27,38-39H,8-12,17,24H2,1-7H3/t27-/m0/s1.

What are the key properties of 2-[2-(3,5-dimethylphenyl)-3-[(2R)-1-(4-pyridin-4-ylbutylamino)propan-2-yl]-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide?

2-[2-(3,5-dimethylphenyl)-3-[(2R)-1-(4-pyridin-4-ylbutylamino)propan-2-yl]-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide has a molecular weight of 552.81 g/mol, XLogP of 7.71, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,5-dimethylphenyl)-3-[(2R)-1-(4-pyridin-4-ylbutylamino)propan-2-yl]-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide is sourced from PubChem (CID 10257059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).