4-N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-N-phenylpiperazine-1,4-dicarboxamide

C33H39N7O3 — CID 58724099

About 4-N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-N-phenylpiperazine-1,4-dicarboxamide

4-N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-N-phenylpiperazine-1,4-dicarboxamide (PubChem CID 58724099) has the molecular formula C33H39N7O3 and a molecular weight of 581.72 g/mol. Its IUPAC name is 4-N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-N-phenylpiperazine-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-N-phenylpiperazine-1,4-dicarboxamide
• PubChem CID: 58724099
• Molecular Formula: C33H39N7O3
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.31
• IUPAC Name: 4-N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-N-phenylpiperazine-1,4-dicarboxamide
• SMILES: C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCN(C(=O)Nc2ccccc2)CC1)C(=O)Nc1cccc(CN(C)C)c1
• InChI: InChI=1S/C33H39N7O3/c1-23(28-21-34-29-15-8-7-14-27(28)29)30(31(41)35-26-13-9-10-24(20-26)22-38(2)3)37-33(43)40-18-16-39(17-19-40)32(42)36-25-11-5-4-6-12-25/h4-15,20-21,23,30,34H,16-19,22H2,1-3H3,(H,35,41)(H,36,42)(H,37,43)/t23-,30+/m0/s1
• InChIKey: IPUSGNVNIUMJSC-YUDQIZAISA-N
• XLogP: 4.90
• TPSA: 112.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-N-phenylpiperazine-1,4-dicarboxamide?

The IUPAC name of 4-N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-N-phenylpiperazine-1,4-dicarboxamide (CID 58724099) is 4-N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-N-phenylpiperazine-1,4-dicarboxamide.

What is the SMILES notation for 4-N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-N-phenylpiperazine-1,4-dicarboxamide?

The canonical SMILES for 4-N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-N-phenylpiperazine-1,4-dicarboxamide is C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCN(C(=O)Nc2ccccc2)CC1)C(=O)Nc1cccc(CN(C)C)c1.

What is the InChIKey of 4-N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-N-phenylpiperazine-1,4-dicarboxamide?

The InChIKey is IPUSGNVNIUMJSC-YUDQIZAISA-N. The full InChI is InChI=1S/C33H39N7O3/c1-23(28-21-34-29-15-8-7-14-27(28)29)30(31(41)35-26-13-9-10-24(20-26)22-38(2)3)37-33(43)40-18-16-39(17-19-40)32(42)36-25-11-5-4-6-12-25/h4-15,20-21,23,30,34H,16-19,22H2,1-3H3,(H,35,41)(H,36,42)(H,37,43)/t23-,30+/m0/s1.

What are the key properties of 4-N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-N-phenylpiperazine-1,4-dicarboxamide?

4-N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-N-phenylpiperazine-1,4-dicarboxamide has a molecular weight of 581.72 g/mol, XLogP of 4.90, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-N-phenylpiperazine-1,4-dicarboxamide is sourced from PubChem (CID 58724099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).