N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydroindol-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide

C34H39FN6O2 — CID 58724039

About N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydroindol-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide

N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydroindol-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide (PubChem CID 58724039) has the molecular formula C34H39FN6O2 and a molecular weight of 582.72 g/mol. Its IUPAC name is N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydroindol-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydroindol-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide
• PubChem CID: 58724039
• Molecular Formula: C34H39FN6O2
• Molecular Weight: 582.72 g/mol
• Exact Mass: 582.31
• IUPAC Name: N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydroindol-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide
• SMILES: C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCN(c2ccc(F)cc2)CC1)C(=O)N1CCc2ccc(CN(C)C)cc21
• InChI: InChI=1S/C34H39FN6O2/c1-23(29-21-36-30-7-5-4-6-28(29)30)32(33(42)41-15-14-25-9-8-24(20-31(25)41)22-38(2)3)37-34(43)40-18-16-39(17-19-40)27-12-10-26(35)11-13-27/h4-13,20-21,23,32,36H,14-19,22H2,1-3H3,(H,37,43)/t23-,32+/m0/s1
• InChIKey: BVCSDOSOQBCASA-JPQMRUPTSA-N
• XLogP: 4.96
• TPSA: 74.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.72
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydroindol-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide?

The IUPAC name of N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydroindol-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide (CID 58724039) is N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydroindol-1-yl]-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-[6-[(dimethylamino)methyl]-2,3-dihydroindol-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide?

The canonical SMILES for N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydroindol-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide is C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCN(c2ccc(F)cc2)CC1)C(=O)N1CCc2ccc(CN(C)C)cc21.

What is the InChIKey of N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydroindol-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide?

The InChIKey is BVCSDOSOQBCASA-JPQMRUPTSA-N. The full InChI is InChI=1S/C34H39FN6O2/c1-23(29-21-36-30-7-5-4-6-28(29)30)32(33(42)41-15-14-25-9-8-24(20-31(25)41)22-38(2)3)37-34(43)40-18-16-39(17-19-40)27-12-10-26(35)11-13-27/h4-13,20-21,23,32,36H,14-19,22H2,1-3H3,(H,37,43)/t23-,32+/m0/s1.

What are the key properties of N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydroindol-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide?

N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydroindol-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 582.72 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydroindol-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 58724039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).