N-[(2R,3S)-1-[5-[2-(dimethylamino)ethyl]-2-methoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperazine-1-carboxamide

C34H42N6O3 — CID 154008998

About N-[(2R,3S)-1-[5-[2-(dimethylamino)ethyl]-2-methoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperazine-1-carboxamide

N-[(2R,3S)-1-[5-[2-(dimethylamino)ethyl]-2-methoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperazine-1-carboxamide (PubChem CID 154008998) has the molecular formula C34H42N6O3 and a molecular weight of 582.75 g/mol. Its IUPAC name is N-[(2R,3S)-1-[5-[2-(dimethylamino)ethyl]-2-methoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-1-[5-[2-(dimethylamino)ethyl]-2-methoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperazine-1-carboxamide
• PubChem CID: 154008998
• Molecular Formula: C34H42N6O3
• Molecular Weight: 582.75 g/mol
• Exact Mass: 582.33
• IUPAC Name: N-[(2R,3S)-1-[5-[2-(dimethylamino)ethyl]-2-methoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperazine-1-carboxamide
• SMILES: COc1ccc(CCN(C)C)cc1NC(=O)[C@H](NC(=O)N1CCN(c2ccccc2)CC1)[C@@H](C)c1c[nH]c2ccccc12
• InChI: InChI=1S/C34H42N6O3/c1-24(28-23-35-29-13-9-8-12-27(28)29)32(33(41)36-30-22-25(16-17-38(2)3)14-15-31(30)43-4)37-34(42)40-20-18-39(19-21-40)26-10-6-5-7-11-26/h5-15,22-24,32,35H,16-21H2,1-4H3,(H,36,41)(H,37,42)/t24-,32+/m0/s1
• InChIKey: PEFOHXPGXYRPEL-NRUKRWIHSA-N
• XLogP: 4.92
• TPSA: 92.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.75
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-[5-[2-(dimethylamino)ethyl]-2-methoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperazine-1-carboxamide?

The IUPAC name of N-[(2R,3S)-1-[5-[2-(dimethylamino)ethyl]-2-methoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperazine-1-carboxamide (CID 154008998) is N-[(2R,3S)-1-[5-[2-(dimethylamino)ethyl]-2-methoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperazine-1-carboxamide.

What is the SMILES notation for N-[(2R,3S)-1-[5-[2-(dimethylamino)ethyl]-2-methoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperazine-1-carboxamide?

The canonical SMILES for N-[(2R,3S)-1-[5-[2-(dimethylamino)ethyl]-2-methoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperazine-1-carboxamide is COc1ccc(CCN(C)C)cc1NC(=O)[C@H](NC(=O)N1CCN(c2ccccc2)CC1)[C@@H](C)c1c[nH]c2ccccc12.

What is the InChIKey of N-[(2R,3S)-1-[5-[2-(dimethylamino)ethyl]-2-methoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperazine-1-carboxamide?

The InChIKey is PEFOHXPGXYRPEL-NRUKRWIHSA-N. The full InChI is InChI=1S/C34H42N6O3/c1-24(28-23-35-29-13-9-8-12-27(28)29)32(33(41)36-30-22-25(16-17-38(2)3)14-15-31(30)43-4)37-34(42)40-20-18-39(19-21-40)26-10-6-5-7-11-26/h5-15,22-24,32,35H,16-21H2,1-4H3,(H,36,41)(H,37,42)/t24-,32+/m0/s1.

What are the key properties of N-[(2R,3S)-1-[5-[2-(dimethylamino)ethyl]-2-methoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperazine-1-carboxamide?

N-[(2R,3S)-1-[5-[2-(dimethylamino)ethyl]-2-methoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperazine-1-carboxamide has a molecular weight of 582.75 g/mol, XLogP of 4.92, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-1-[5-[2-(dimethylamino)ethyl]-2-methoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 154008998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).