tert-butyl N-[5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]piperidin-3-yl]carbamate

C27H40N4O4 — CID 69066986

About tert-butyl N-[5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]piperidin-3-yl]carbamate

tert-butyl N-[5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]piperidin-3-yl]carbamate (PubChem CID 69066986) has the molecular formula C27H40N4O4 and a molecular weight of 484.64 g/mol. Its IUPAC name is tert-butyl N-[5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]piperidin-3-yl]carbamate
• PubChem CID: 69066986
• Molecular Formula: C27H40N4O4
• Molecular Weight: 484.64 g/mol
• Exact Mass: 484.30
• IUPAC Name: tert-butyl N-[5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]piperidin-3-yl]carbamate
• SMILES: COCCCn1cc(CN(C(=O)C2CNCC(NC(=O)OC(C)(C)C)C2)C2CC2)c2ccccc21
• InChI: InChI=1S/C27H40N4O4/c1-27(2,3)35-26(33)29-21-14-19(15-28-16-21)25(32)31(22-10-11-22)18-20-17-30(12-7-13-34-4)24-9-6-5-8-23(20)24/h5-6,8-9,17,19,21-22,28H,7,10-16,18H2,1-4H3,(H,29,33)
• InChIKey: SOIRHWSORJMKAT-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.64
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]piperidin-3-yl]carbamate (CID 69066986) is tert-butyl N-[5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]piperidin-3-yl]carbamate is COCCCn1cc(CN(C(=O)C2CNCC(NC(=O)OC(C)(C)C)C2)C2CC2)c2ccccc21.

What is the InChIKey of tert-butyl N-[5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]piperidin-3-yl]carbamate?

The InChIKey is SOIRHWSORJMKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O4/c1-27(2,3)35-26(33)29-21-14-19(15-28-16-21)25(32)31(22-10-11-22)18-20-17-30(12-7-13-34-4)24-9-6-5-8-23(20)24/h5-6,8-9,17,19,21-22,28H,7,10-16,18H2,1-4H3,(H,29,33).

What are the key properties of tert-butyl N-[5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]piperidin-3-yl]carbamate?

tert-butyl N-[5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]piperidin-3-yl]carbamate has a molecular weight of 484.64 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 69066986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).