4-cyclobutyl-N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide

C32H44N6O3 — CID 58723544

About 4-cyclobutyl-N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide

4-cyclobutyl-N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide (PubChem CID 58723544) has the molecular formula C32H44N6O3 and a molecular weight of 560.74 g/mol. Its IUPAC name is 4-cyclobutyl-N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-cyclobutyl-N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide
• PubChem CID: 58723544
• Molecular Formula: C32H44N6O3
• Molecular Weight: 560.74 g/mol
• Exact Mass: 560.35
• IUPAC Name: 4-cyclobutyl-N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide
• SMILES: CCOc1ccc(CN(C)C)cc1NC(=O)[C@H](NC(=O)N1CCN(C2CCC2)CC1)[C@@H](C)c1c[nH]c2ccccc12
• InChI: InChI=1S/C32H44N6O3/c1-5-41-29-14-13-23(21-36(3)4)19-28(29)34-31(39)30(22(2)26-20-33-27-12-7-6-11-25(26)27)35-32(40)38-17-15-37(16-18-38)24-9-8-10-24/h6-7,11-14,19-20,22,24,30,33H,5,8-10,15-18,21H2,1-4H3,(H,34,39)(H,35,40)/t22-,30+/m0/s1
• InChIKey: DBZICZSZIVDEIA-SMSORMJASA-N
• XLogP: 4.62
• TPSA: 92.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.74
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyl-N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide?

The IUPAC name of 4-cyclobutyl-N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide (CID 58723544) is 4-cyclobutyl-N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide.

What is the SMILES notation for 4-cyclobutyl-N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide?

The canonical SMILES for 4-cyclobutyl-N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide is CCOc1ccc(CN(C)C)cc1NC(=O)[C@H](NC(=O)N1CCN(C2CCC2)CC1)[C@@H](C)c1c[nH]c2ccccc12.

What is the InChIKey of 4-cyclobutyl-N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide?

The InChIKey is DBZICZSZIVDEIA-SMSORMJASA-N. The full InChI is InChI=1S/C32H44N6O3/c1-5-41-29-14-13-23(21-36(3)4)19-28(29)34-31(39)30(22(2)26-20-33-27-12-7-6-11-25(26)27)35-32(40)38-17-15-37(16-18-38)24-9-8-10-24/h6-7,11-14,19-20,22,24,30,33H,5,8-10,15-18,21H2,1-4H3,(H,34,39)(H,35,40)/t22-,30+/m0/s1.

What are the key properties of 4-cyclobutyl-N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide?

4-cyclobutyl-N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide has a molecular weight of 560.74 g/mol, XLogP of 4.62, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclobutyl-N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 58723544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).