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

C32H38N6O5 — CID 58723787

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

N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-methoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(furan-2-carbonyl)piperazine-1-carboxamide (PubChem CID 58723787) has the molecular formula C32H38N6O5 and a molecular weight of 586.69 g/mol. Its IUPAC name is N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-methoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(furan-2-carbonyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-methoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(furan-2-carbonyl)piperazine-1-carboxamide
• PubChem CID: 58723787
• Molecular Formula: C32H38N6O5
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.29
• IUPAC Name: N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-methoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(furan-2-carbonyl)piperazine-1-carboxamide
• SMILES: COc1ccc(CN(C)C)cc1NC(=O)[C@H](NC(=O)N1CCN(C(=O)c2ccco2)CC1)[C@@H](C)c1c[nH]c2ccccc12
• InChI: InChI=1S/C32H38N6O5/c1-21(24-19-33-25-9-6-5-8-23(24)25)29(30(39)34-26-18-22(20-36(2)3)11-12-27(26)42-4)35-32(41)38-15-13-37(14-16-38)31(40)28-10-7-17-43-28/h5-12,17-19,21,29,33H,13-16,20H2,1-4H3,(H,34,39)(H,35,41)/t21-,29+/m0/s1
• InChIKey: QLKXMUAJSBDCMG-KCWXNJEJSA-N
• XLogP: 4.11
• TPSA: 123.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-methoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(furan-2-carbonyl)piperazine-1-carboxamide (CID 58723787) is N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-methoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(furan-2-carbonyl)piperazine-1-carboxamide.

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

The canonical SMILES for N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-methoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(furan-2-carbonyl)piperazine-1-carboxamide is COc1ccc(CN(C)C)cc1NC(=O)[C@H](NC(=O)N1CCN(C(=O)c2ccco2)CC1)[C@@H](C)c1c[nH]c2ccccc12.

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

The InChIKey is QLKXMUAJSBDCMG-KCWXNJEJSA-N. The full InChI is InChI=1S/C32H38N6O5/c1-21(24-19-33-25-9-6-5-8-23(24)25)29(30(39)34-26-18-22(20-36(2)3)11-12-27(26)42-4)35-32(41)38-15-13-37(14-16-38)31(40)28-10-7-17-43-28/h5-12,17-19,21,29,33H,13-16,20H2,1-4H3,(H,34,39)(H,35,41)/t21-,29+/m0/s1.

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

N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-methoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(furan-2-carbonyl)piperazine-1-carboxamide has a molecular weight of 586.69 g/mol, XLogP of 4.11, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-methoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(furan-2-carbonyl)piperazine-1-carboxamide is sourced from PubChem (CID 58723787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).