methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate

C40H32N6O4S — CID 153498729

About methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate

methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 153498729) has the molecular formula C40H32N6O4S and a molecular weight of 692.80 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
• PubChem CID: 153498729
• Molecular Formula: C40H32N6O4S
• Molecular Weight: 692.80 g/mol
• Exact Mass: 692.22
• IUPAC Name: methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
• SMILES: [C-]#[N+]c1c(-c2cnn(C)c2)cccc1-c1cc2c(C(=O)OC)cnc(N(Cc3ccccc3)Cc3ccccc3)c2n1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C40H32N6O4S/c1-41-37-32(30-23-43-44(2)27-30)20-13-21-33(37)36-22-34-35(40(47)50-3)24-42-39(38(34)46(36)51(48,49)31-18-11-6-12-19-31)45(25-28-14-7-4-8-15-28)26-29-16-9-5-10-17-29/h4-24,27H,25-26H2,2-3H3
• InChIKey: LVZWFALQARTJCF-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 103.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.80
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?

The IUPAC name of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate (CID 153498729) is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate.

What is the SMILES notation for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?

The canonical SMILES for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate is [C-]#[N+]c1c(-c2cnn(C)c2)cccc1-c1cc2c(C(=O)OC)cnc(N(Cc3ccccc3)Cc3ccccc3)c2n1S(=O)(=O)c1ccccc1.

What is the InChIKey of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?

The InChIKey is LVZWFALQARTJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N6O4S/c1-41-37-32(30-23-43-44(2)27-30)20-13-21-33(37)36-22-34-35(40(47)50-3)24-42-39(38(34)46(36)51(48,49)31-18-11-6-12-19-31)45(25-28-14-7-4-8-15-28)26-29-16-9-5-10-17-29/h4-24,27H,25-26H2,2-3H3.

What are the key properties of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?

methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 692.80 g/mol, XLogP of 7.88, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 153498729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).