N-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]cyclopropanecarboxamide

C32H42N4O3 — CID 67536404

About N-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]cyclopropanecarboxamide

N-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]cyclopropanecarboxamide (PubChem CID 67536404) has the molecular formula C32H42N4O3 and a molecular weight of 530.71 g/mol. Its IUPAC name is N-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]cyclopropanecarboxamide
• PubChem CID: 67536404
• Molecular Formula: C32H42N4O3
• Molecular Weight: 530.71 g/mol
• Exact Mass: 530.33
• IUPAC Name: N-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]cyclopropanecarboxamide
• SMILES: COCCCn1c(C2CCCN(C(=O)C[C@H](N)Cc3ccc(NC(=O)C4CC4)cc3)C2)c(C)c2ccccc21
• InChI: InChI=1S/C32H42N4O3/c1-22-28-8-3-4-9-29(28)36(17-6-18-39-2)31(22)25-7-5-16-35(21-25)30(37)20-26(33)19-23-10-14-27(15-11-23)34-32(38)24-12-13-24/h3-4,8-11,14-15,24-26H,5-7,12-13,16-21,33H2,1-2H3,(H,34,38)/t25?,26-/m1/s1
• InChIKey: OJDJBFGGMRYYCB-FXDYGKIASA-N
• XLogP: 5.00
• TPSA: 89.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.71
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]cyclopropanecarboxamide (CID 67536404) is N-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]cyclopropanecarboxamide is COCCCn1c(C2CCCN(C(=O)C[C@H](N)Cc3ccc(NC(=O)C4CC4)cc3)C2)c(C)c2ccccc21.

What is the InChIKey of N-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]cyclopropanecarboxamide?

The InChIKey is OJDJBFGGMRYYCB-FXDYGKIASA-N. The full InChI is InChI=1S/C32H42N4O3/c1-22-28-8-3-4-9-29(28)36(17-6-18-39-2)31(22)25-7-5-16-35(21-25)30(37)20-26(33)19-23-10-14-27(15-11-23)34-32(38)24-12-13-24/h3-4,8-11,14-15,24-26H,5-7,12-13,16-21,33H2,1-2H3,(H,34,38)/t25?,26-/m1/s1.

What are the key properties of N-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]cyclopropanecarboxamide?

N-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]cyclopropanecarboxamide has a molecular weight of 530.71 g/mol, XLogP of 5.00, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 67536404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).