1-(3-amino-1,2-benzoxazol-5-yl)-5-[5-[[2-(dimethylamino)acetyl]-methylamino]-2,3-dihydroindole-1-carbonyl]pyrazole-3-carboxamide

C25H26N8O4 — CID 10174479

About 1-(3-amino-1,2-benzoxazol-5-yl)-5-[5-[[2-(dimethylamino)acetyl]-methylamino]-2,3-dihydroindole-1-carbonyl]pyrazole-3-carboxamide

1-(3-amino-1,2-benzoxazol-5-yl)-5-[5-[[2-(dimethylamino)acetyl]-methylamino]-2,3-dihydroindole-1-carbonyl]pyrazole-3-carboxamide (PubChem CID 10174479) has the molecular formula C25H26N8O4 and a molecular weight of 502.54 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-5-[5-[[2-(dimethylamino)acetyl]-methylamino]-2,3-dihydroindole-1-carbonyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(3-amino-1,2-benzoxazol-5-yl)-5-[5-[[2-(dimethylamino)acetyl]-methylamino]-2,3-dihydroindole-1-carbonyl]pyrazole-3-carboxamide
• PubChem CID: 10174479
• Molecular Formula: C25H26N8O4
• Molecular Weight: 502.54 g/mol
• Exact Mass: 502.21
• IUPAC Name: 1-(3-amino-1,2-benzoxazol-5-yl)-5-[5-[[2-(dimethylamino)acetyl]-methylamino]-2,3-dihydroindole-1-carbonyl]pyrazole-3-carboxamide
• SMILES: CN(C)CC(=O)N(C)c1ccc2c(c1)CCN2C(=O)c1cc(C(N)=O)nn1-c1ccc2onc(N)c2c1
• InChI: InChI=1S/C25H26N8O4/c1-30(2)13-22(34)31(3)15-4-6-19-14(10-15)8-9-32(19)25(36)20-12-18(24(27)35)28-33(20)16-5-7-21-17(11-16)23(26)29-37-21/h4-7,10-12H,8-9,13H2,1-3H3,(H2,26,29)(H2,27,35)
• InChIKey: KWYVMQCJFFYRJV-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 156.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.54
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-5-[5-[[2-(dimethylamino)acetyl]-methylamino]-2,3-dihydroindole-1-carbonyl]pyrazole-3-carboxamide?

The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-5-[5-[[2-(dimethylamino)acetyl]-methylamino]-2,3-dihydroindole-1-carbonyl]pyrazole-3-carboxamide (CID 10174479) is 1-(3-amino-1,2-benzoxazol-5-yl)-5-[5-[[2-(dimethylamino)acetyl]-methylamino]-2,3-dihydroindole-1-carbonyl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-5-yl)-5-[5-[[2-(dimethylamino)acetyl]-methylamino]-2,3-dihydroindole-1-carbonyl]pyrazole-3-carboxamide?

The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-5-[5-[[2-(dimethylamino)acetyl]-methylamino]-2,3-dihydroindole-1-carbonyl]pyrazole-3-carboxamide is CN(C)CC(=O)N(C)c1ccc2c(c1)CCN2C(=O)c1cc(C(N)=O)nn1-c1ccc2onc(N)c2c1.

What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-5-[5-[[2-(dimethylamino)acetyl]-methylamino]-2,3-dihydroindole-1-carbonyl]pyrazole-3-carboxamide?

The InChIKey is KWYVMQCJFFYRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O4/c1-30(2)13-22(34)31(3)15-4-6-19-14(10-15)8-9-32(19)25(36)20-12-18(24(27)35)28-33(20)16-5-7-21-17(11-16)23(26)29-37-21/h4-7,10-12H,8-9,13H2,1-3H3,(H2,26,29)(H2,27,35).

What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-5-[5-[[2-(dimethylamino)acetyl]-methylamino]-2,3-dihydroindole-1-carbonyl]pyrazole-3-carboxamide?

1-(3-amino-1,2-benzoxazol-5-yl)-5-[5-[[2-(dimethylamino)acetyl]-methylamino]-2,3-dihydroindole-1-carbonyl]pyrazole-3-carboxamide has a molecular weight of 502.54 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-amino-1,2-benzoxazol-5-yl)-5-[5-[[2-(dimethylamino)acetyl]-methylamino]-2,3-dihydroindole-1-carbonyl]pyrazole-3-carboxamide is sourced from PubChem (CID 10174479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).