dimethyl 6-amino-5-cyano-4-phenyl-1-[1-(thiophene-2-carbonyl)-2,3-dihydroindol-6-yl]-4H-pyridine-2,3-dicarboxylate

C29H24N4O5S — CID 168643098

About dimethyl 6-amino-5-cyano-4-phenyl-1-[1-(thiophene-2-carbonyl)-2,3-dihydroindol-6-yl]-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-4-phenyl-1-[1-(thiophene-2-carbonyl)-2,3-dihydroindol-6-yl]-4H-pyridine-2,3-dicarboxylate (PubChem CID 168643098) has the molecular formula C29H24N4O5S and a molecular weight of 540.60 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-4-phenyl-1-[1-(thiophene-2-carbonyl)-2,3-dihydroindol-6-yl]-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 6-amino-5-cyano-4-phenyl-1-[1-(thiophene-2-carbonyl)-2,3-dihydroindol-6-yl]-4H-pyridine-2,3-dicarboxylate
• PubChem CID: 168643098
• Molecular Formula: C29H24N4O5S
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.15
• IUPAC Name: dimethyl 6-amino-5-cyano-4-phenyl-1-[1-(thiophene-2-carbonyl)-2,3-dihydroindol-6-yl]-4H-pyridine-2,3-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)N(C(=O)c2cccs2)CC3)C(N)=C(C#N)C1c1ccccc1
• InChI: InChI=1S/C29H24N4O5S/c1-37-28(35)24-23(18-7-4-3-5-8-18)20(16-30)26(31)33(25(24)29(36)38-2)19-11-10-17-12-13-32(21(17)15-19)27(34)22-9-6-14-39-22/h3-11,14-15,23H,12-13,31H2,1-2H3
• InChIKey: MEJUIMLRDKUDME-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 125.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-4-phenyl-1-[1-(thiophene-2-carbonyl)-2,3-dihydroindol-6-yl]-4H-pyridine-2,3-dicarboxylate?

The IUPAC name of dimethyl 6-amino-5-cyano-4-phenyl-1-[1-(thiophene-2-carbonyl)-2,3-dihydroindol-6-yl]-4H-pyridine-2,3-dicarboxylate (CID 168643098) is dimethyl 6-amino-5-cyano-4-phenyl-1-[1-(thiophene-2-carbonyl)-2,3-dihydroindol-6-yl]-4H-pyridine-2,3-dicarboxylate.

What is the SMILES notation for dimethyl 6-amino-5-cyano-4-phenyl-1-[1-(thiophene-2-carbonyl)-2,3-dihydroindol-6-yl]-4H-pyridine-2,3-dicarboxylate?

The canonical SMILES for dimethyl 6-amino-5-cyano-4-phenyl-1-[1-(thiophene-2-carbonyl)-2,3-dihydroindol-6-yl]-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)N(C(=O)c2cccs2)CC3)C(N)=C(C#N)C1c1ccccc1.

What is the InChIKey of dimethyl 6-amino-5-cyano-4-phenyl-1-[1-(thiophene-2-carbonyl)-2,3-dihydroindol-6-yl]-4H-pyridine-2,3-dicarboxylate?

The InChIKey is MEJUIMLRDKUDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O5S/c1-37-28(35)24-23(18-7-4-3-5-8-18)20(16-30)26(31)33(25(24)29(36)38-2)19-11-10-17-12-13-32(21(17)15-19)27(34)22-9-6-14-39-22/h3-11,14-15,23H,12-13,31H2,1-2H3.

What are the key properties of dimethyl 6-amino-5-cyano-4-phenyl-1-[1-(thiophene-2-carbonyl)-2,3-dihydroindol-6-yl]-4H-pyridine-2,3-dicarboxylate?

dimethyl 6-amino-5-cyano-4-phenyl-1-[1-(thiophene-2-carbonyl)-2,3-dihydroindol-6-yl]-4H-pyridine-2,3-dicarboxylate has a molecular weight of 540.60 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 6-amino-5-cyano-4-phenyl-1-[1-(thiophene-2-carbonyl)-2,3-dihydroindol-6-yl]-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168643098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).