methyl 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate

C23H25N7O6S — CID 162643440

About methyl 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate

methyl 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate (PubChem CID 162643440) has the molecular formula C23H25N7O6S and a molecular weight of 527.56 g/mol. Its IUPAC name is methyl 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate
• PubChem CID: 162643440
• Molecular Formula: C23H25N7O6S
• Molecular Weight: 527.56 g/mol
• Exact Mass: 527.16
• IUPAC Name: methyl 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate
• SMILES: COC(=O)c1sccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)ncc1[N+](=O)[O-]
• InChI: InChI=1S/C23H25N7O6S/c1-28(2)12-19(31)29-7-5-13-9-18(35-3)15(10-16(13)29)26-23-24-11-17(30(33)34)21(27-23)25-14-6-8-37-20(14)22(32)36-4/h6,8-11H,5,7,12H2,1-4H3,(H2,24,25,26,27)
• InChIKey: UVPBFWMHQUSPOD-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 152.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.56
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate?

The IUPAC name of methyl 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate (CID 162643440) is methyl 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate.

What is the SMILES notation for methyl 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate?

The canonical SMILES for methyl 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)ncc1[N+](=O)[O-].

What is the InChIKey of methyl 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate?

The InChIKey is UVPBFWMHQUSPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O6S/c1-28(2)12-19(31)29-7-5-13-9-18(35-3)15(10-16(13)29)26-23-24-11-17(30(33)34)21(27-23)25-14-6-8-37-20(14)22(32)36-4/h6,8-11H,5,7,12H2,1-4H3,(H2,24,25,26,27).

What are the key properties of methyl 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate?

methyl 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate has a molecular weight of 527.56 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 162643440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).