1-[cyclopropyl-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)cyclopentane-1-carboxamide

C33H41N3O4 — CID 5162063

About 1-[cyclopropyl-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)cyclopentane-1-carboxamide

1-[cyclopropyl-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)cyclopentane-1-carboxamide (PubChem CID 5162063) has the molecular formula C33H41N3O4 and a molecular weight of 543.71 g/mol. Its IUPAC name is 1-[cyclopropyl-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[cyclopropyl-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)cyclopentane-1-carboxamide
• PubChem CID: 5162063
• Molecular Formula: C33H41N3O4
• Molecular Weight: 543.71 g/mol
• Exact Mass: 543.31
• IUPAC Name: 1-[cyclopropyl-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)cyclopentane-1-carboxamide
• SMILES: COc1ccc(NC(=O)C2(N(C(=O)CC3C(c4c(C)[nH]c5ccccc45)C3(C)C)C3CC3)CCCC2)c(OC)c1
• InChI: InChI=1S/C33H41N3O4/c1-20-29(23-10-6-7-11-25(23)34-20)30-24(32(30,2)3)19-28(37)36(21-12-13-21)33(16-8-9-17-33)31(38)35-26-15-14-22(39-4)18-27(26)40-5/h6-7,10-11,14-15,18,21,24,30,34H,8-9,12-13,16-17,19H2,1-5H3,(H,35,38)
• InChIKey: WJRLVNOLFQTKIO-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.71
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[cyclopropyl-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)cyclopentane-1-carboxamide?

The IUPAC name of 1-[cyclopropyl-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)cyclopentane-1-carboxamide (CID 5162063) is 1-[cyclopropyl-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)cyclopentane-1-carboxamide.

What is the SMILES notation for 1-[cyclopropyl-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)cyclopentane-1-carboxamide?

The canonical SMILES for 1-[cyclopropyl-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)cyclopentane-1-carboxamide is COc1ccc(NC(=O)C2(N(C(=O)CC3C(c4c(C)[nH]c5ccccc45)C3(C)C)C3CC3)CCCC2)c(OC)c1.

What is the InChIKey of 1-[cyclopropyl-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)cyclopentane-1-carboxamide?

The InChIKey is WJRLVNOLFQTKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O4/c1-20-29(23-10-6-7-11-25(23)34-20)30-24(32(30,2)3)19-28(37)36(21-12-13-21)33(16-8-9-17-33)31(38)35-26-15-14-22(39-4)18-27(26)40-5/h6-7,10-11,14-15,18,21,24,30,34H,8-9,12-13,16-17,19H2,1-5H3,(H,35,38).

What are the key properties of 1-[cyclopropyl-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)cyclopentane-1-carboxamide?

1-[cyclopropyl-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)cyclopentane-1-carboxamide has a molecular weight of 543.71 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[cyclopropyl-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 5162063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).