tert-butyl N-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-4-oxobutyl]carbamate

C33H45N3O5 — CID 134241024

About tert-butyl N-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-4-oxobutyl]carbamate

tert-butyl N-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-4-oxobutyl]carbamate (PubChem CID 134241024) has the molecular formula C33H45N3O5 and a molecular weight of 563.74 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-4-oxobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-4-oxobutyl]carbamate
• PubChem CID: 134241024
• Molecular Formula: C33H45N3O5
• Molecular Weight: 563.74 g/mol
• Exact Mass: 563.34
• IUPAC Name: tert-butyl N-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-4-oxobutyl]carbamate
• SMILES: COc1ccc(-c2[nH]c3ccc(C4CCN(C(=O)CCCNC(=O)OC(C)(C)C)CC4)cc3c2C(C)C)cc1OC
• InChI: InChI=1S/C33H45N3O5/c1-21(2)30-25-19-23(10-12-26(25)35-31(30)24-11-13-27(39-6)28(20-24)40-7)22-14-17-36(18-15-22)29(37)9-8-16-34-32(38)41-33(3,4)5/h10-13,19-22,35H,8-9,14-18H2,1-7H3,(H,34,38)
• InChIKey: XYCIYWOMATVVHP-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 92.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.74
LogP ≤ 5	6.99
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 tert-butyl N-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-4-oxobutyl]carbamate?

The IUPAC name of tert-butyl N-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-4-oxobutyl]carbamate (CID 134241024) is tert-butyl N-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-4-oxobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-4-oxobutyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-4-oxobutyl]carbamate is COc1ccc(-c2[nH]c3ccc(C4CCN(C(=O)CCCNC(=O)OC(C)(C)C)CC4)cc3c2C(C)C)cc1OC.

What is the InChIKey of tert-butyl N-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-4-oxobutyl]carbamate?

The InChIKey is XYCIYWOMATVVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O5/c1-21(2)30-25-19-23(10-12-26(25)35-31(30)24-11-13-27(39-6)28(20-24)40-7)22-14-17-36(18-15-22)29(37)9-8-16-34-32(38)41-33(3,4)5/h10-13,19-22,35H,8-9,14-18H2,1-7H3,(H,34,38).

What are the key properties of tert-butyl N-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-4-oxobutyl]carbamate?

tert-butyl N-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-4-oxobutyl]carbamate has a molecular weight of 563.74 g/mol, XLogP of 6.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-4-oxobutyl]carbamate is sourced from PubChem (CID 134241024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).