methyl 3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]anilino]-3-oxopropanoate

C32H42N4O5 — CID 77309185

About methyl 3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]anilino]-3-oxopropanoate

methyl 3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]anilino]-3-oxopropanoate (PubChem CID 77309185) has the molecular formula C32H42N4O5 and a molecular weight of 562.71 g/mol. Its IUPAC name is methyl 3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]anilino]-3-oxopropanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]anilino]-3-oxopropanoate
• PubChem CID: 77309185
• Molecular Formula: C32H42N4O5
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.32
• IUPAC Name: methyl 3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]anilino]-3-oxopropanoate
• SMILES: COCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(NC(=O)CC(=O)OC)cc3)C2)c(C)c2ccccc21
• InChI: InChI=1S/C32H42N4O5/c1-22-27-9-4-5-10-28(27)36(16-7-17-40-2)32(22)24-8-6-15-35(21-24)30(38)19-25(33)18-23-11-13-26(14-12-23)34-29(37)20-31(39)41-3/h4-5,9-14,24-25H,6-8,15-21,33H2,1-3H3,(H,34,37)
• InChIKey: NDCPKQSLNHEKIP-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 115.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]anilino]-3-oxopropanoate?

The IUPAC name of methyl 3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]anilino]-3-oxopropanoate (CID 77309185) is methyl 3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]anilino]-3-oxopropanoate.

What is the SMILES notation for methyl 3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]anilino]-3-oxopropanoate?

The canonical SMILES for methyl 3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]anilino]-3-oxopropanoate is COCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(NC(=O)CC(=O)OC)cc3)C2)c(C)c2ccccc21.

What is the InChIKey of methyl 3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]anilino]-3-oxopropanoate?

The InChIKey is NDCPKQSLNHEKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O5/c1-22-27-9-4-5-10-28(27)36(16-7-17-40-2)32(22)24-8-6-15-35(21-24)30(38)19-25(33)18-23-11-13-26(14-12-23)34-29(37)20-31(39)41-3/h4-5,9-14,24-25H,6-8,15-21,33H2,1-3H3,(H,34,37).

What are the key properties of methyl 3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]anilino]-3-oxopropanoate?

methyl 3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]anilino]-3-oxopropanoate has a molecular weight of 562.71 g/mol, XLogP of 4.15, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]anilino]-3-oxopropanoate is sourced from PubChem (CID 77309185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).