N-[(2R,3S)-1-[2-ethoxy-5-(methylaminomethyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide

C33H39FN6O3 — CID 58723558

About N-[(2R,3S)-1-[2-ethoxy-5-(methylaminomethyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide

N-[(2R,3S)-1-[2-ethoxy-5-(methylaminomethyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide (PubChem CID 58723558) has the molecular formula C33H39FN6O3 and a molecular weight of 586.71 g/mol. Its IUPAC name is N-[(2R,3S)-1-[2-ethoxy-5-(methylaminomethyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-1-[2-ethoxy-5-(methylaminomethyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide
• PubChem CID: 58723558
• Molecular Formula: C33H39FN6O3
• Molecular Weight: 586.71 g/mol
• Exact Mass: 586.31
• IUPAC Name: N-[(2R,3S)-1-[2-ethoxy-5-(methylaminomethyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide
• SMILES: CCOc1ccc(CNC)cc1NC(=O)[C@H](NC(=O)N1CCN(c2ccc(F)cc2)CC1)[C@@H](C)c1c[nH]c2ccccc12
• InChI: InChI=1S/C33H39FN6O3/c1-4-43-30-14-9-23(20-35-3)19-29(30)37-32(41)31(22(2)27-21-36-28-8-6-5-7-26(27)28)38-33(42)40-17-15-39(16-18-40)25-12-10-24(34)11-13-25/h5-14,19,21-22,31,35-36H,4,15-18,20H2,1-3H3,(H,37,41)(H,38,42)/t22-,31+/m0/s1
• InChIKey: HIVWRKQPEDZICE-WKRVVKTRSA-N
• XLogP: 5.07
• TPSA: 101.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.71
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-[2-ethoxy-5-(methylaminomethyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide?

The IUPAC name of N-[(2R,3S)-1-[2-ethoxy-5-(methylaminomethyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide (CID 58723558) is N-[(2R,3S)-1-[2-ethoxy-5-(methylaminomethyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide.

What is the SMILES notation for N-[(2R,3S)-1-[2-ethoxy-5-(methylaminomethyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide?

The canonical SMILES for N-[(2R,3S)-1-[2-ethoxy-5-(methylaminomethyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide is CCOc1ccc(CNC)cc1NC(=O)[C@H](NC(=O)N1CCN(c2ccc(F)cc2)CC1)[C@@H](C)c1c[nH]c2ccccc12.

What is the InChIKey of N-[(2R,3S)-1-[2-ethoxy-5-(methylaminomethyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide?

The InChIKey is HIVWRKQPEDZICE-WKRVVKTRSA-N. The full InChI is InChI=1S/C33H39FN6O3/c1-4-43-30-14-9-23(20-35-3)19-29(30)37-32(41)31(22(2)27-21-36-28-8-6-5-7-26(27)28)38-33(42)40-17-15-39(16-18-40)25-12-10-24(34)11-13-25/h5-14,19,21-22,31,35-36H,4,15-18,20H2,1-3H3,(H,37,41)(H,38,42)/t22-,31+/m0/s1.

What are the key properties of N-[(2R,3S)-1-[2-ethoxy-5-(methylaminomethyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide?

N-[(2R,3S)-1-[2-ethoxy-5-(methylaminomethyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 586.71 g/mol, XLogP of 5.07, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-1-[2-ethoxy-5-(methylaminomethyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 58723558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).