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

C34H41ClN6O3 — CID 58723645

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

4-(4-chlorophenyl)-N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide (PubChem CID 58723645) has the molecular formula C34H41ClN6O3 and a molecular weight of 617.19 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-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-(4-chlorophenyl)-N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide
• PubChem CID: 58723645
• Molecular Formula: C34H41ClN6O3
• Molecular Weight: 617.19 g/mol
• Exact Mass: 616.29
• IUPAC Name: 4-(4-chlorophenyl)-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(c2ccc(Cl)cc2)CC1)[C@@H](C)c1c[nH]c2ccccc12
• InChI: InChI=1S/C34H41ClN6O3/c1-5-44-31-15-10-24(22-39(3)4)20-30(31)37-33(42)32(23(2)28-21-36-29-9-7-6-8-27(28)29)38-34(43)41-18-16-40(17-19-41)26-13-11-25(35)12-14-26/h6-15,20-21,23,32,36H,5,16-19,22H2,1-4H3,(H,37,42)(H,38,43)/t23-,32+/m0/s1
• InChIKey: IUGDYWNSPCNXHH-JPQMRUPTSA-N
• XLogP: 5.92
• TPSA: 92.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.19
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-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-(4-chlorophenyl)-N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide (CID 58723645) is 4-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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(c2ccc(Cl)cc2)CC1)[C@@H](C)c1c[nH]c2ccccc12.

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

The InChIKey is IUGDYWNSPCNXHH-JPQMRUPTSA-N. The full InChI is InChI=1S/C34H41ClN6O3/c1-5-44-31-15-10-24(22-39(3)4)20-30(31)37-33(42)32(23(2)28-21-36-29-9-7-6-8-27(28)29)38-34(43)41-18-16-40(17-19-41)26-13-11-25(35)12-14-26/h6-15,20-21,23,32,36H,5,16-19,22H2,1-4H3,(H,37,42)(H,38,43)/t23-,32+/m0/s1.

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

4-(4-chlorophenyl)-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 617.19 g/mol, XLogP of 5.92, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-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 58723645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).