dimethyl 5-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylate

C34H29N5O7 — CID 56836215

About dimethyl 5-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylate

dimethyl 5-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylate (PubChem CID 56836215) has the molecular formula C34H29N5O7 and a molecular weight of 619.63 g/mol. Its IUPAC name is dimethyl 5-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylate
• PubChem CID: 56836215
• Molecular Formula: C34H29N5O7
• Molecular Weight: 619.63 g/mol
• Exact Mass: 619.21
• IUPAC Name: dimethyl 5-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylate
• SMILES: COC(=O)c1cc(NC(=O)Nc2cccc3c(C(=O)C(=O)N4CCC(=C(C#N)c5ccccc5)CC4)c[nH]c23)cc(C(=O)OC)c1
• InChI: InChI=1S/C34H29N5O7/c1-45-32(42)22-15-23(33(43)46-2)17-24(16-22)37-34(44)38-28-10-6-9-25-27(19-36-29(25)28)30(40)31(41)39-13-11-21(12-14-39)26(18-35)20-7-4-3-5-8-20/h3-10,15-17,19,36H,11-14H2,1-2H3,(H2,37,38,44)
• InChIKey: GIBLYVQLZLUWKT-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 170.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.63
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylate?

The IUPAC name of dimethyl 5-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylate (CID 56836215) is dimethyl 5-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylate.

What is the SMILES notation for dimethyl 5-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylate?

The canonical SMILES for dimethyl 5-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)Nc2cccc3c(C(=O)C(=O)N4CCC(=C(C#N)c5ccccc5)CC4)c[nH]c23)cc(C(=O)OC)c1.

What is the InChIKey of dimethyl 5-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylate?

The InChIKey is GIBLYVQLZLUWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N5O7/c1-45-32(42)22-15-23(33(43)46-2)17-24(16-22)37-34(44)38-28-10-6-9-25-27(19-36-29(25)28)30(40)31(41)39-13-11-21(12-14-39)26(18-35)20-7-4-3-5-8-20/h3-10,15-17,19,36H,11-14H2,1-2H3,(H2,37,38,44).

What are the key properties of dimethyl 5-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylate?

dimethyl 5-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylate has a molecular weight of 619.63 g/mol, XLogP of 5.17, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 56836215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).