Cyclopropanecarbonyl chloride;methyl 7-amino-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]-1H-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;methyl 7-(cyclopropanecarbonylamino)-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

C₈₈H₇₃ClN₁₈O₁₀S — CID 158440421

About Cyclopropanecarbonyl chloride;methyl 7-amino-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]-1H-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;methyl 7-(cyclopropanecarbonylamino)-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

Cyclopropanecarbonyl chloride;methyl 7-amino-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]-1H-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;methyl 7-(cyclopropanecarbonylamino)-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 158440421) has the molecular formula C₈₈H₇₃ClN₁₈O₁₀S and a molecular weight of 1610.19 g/mol. Its IUPAC name is cyclopropanecarbonyl chloride;methyl 7-amino-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]-1H-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;methyl 7-(cyclopropanecarbonylamino)-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: Cyclopropanecarbonyl chloride;methyl 7-amino-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]-1H-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;methyl 7-(cyclopropanecarbonylamino)-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
• PubChem CID: 158440421
• Molecular Formula: C₈₈H₇₃ClN₁₈O₁₀S
• Molecular Weight: 1610.19 g/mol
• Exact Mass: 1608.52
• IUPAC Name: cyclopropanecarbonyl chloride;methyl 7-amino-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]-1H-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;methyl 7-(cyclopropanecarbonylamino)-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
• SMILES: O=C(Cl)C1CC1.[C-]#[N+]c1c(-c2cnn(C)c2)cccc1-c1cc2c(C(=O)OC)cnc(N(Cc3ccccc3)Cc3ccccc3)c2n1S(=O)(=O)c1ccccc1.[C-]#[N+]c1c(-c2cnn(C)c2)cccc1-c1cc2c(C(=O)OC)cnc(N)c2[nH]1.[C-]#[N+]c1c(-c2cnn(C)c2)cccc1-c1cc2c(C(=O)OC)cnc(NC(=O)C3CC3)c2[nH]1
• InChI: InChI=1S/C40H32N6O4S.C24H20N6O3.C20H16N6O2.C4H5ClO/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;1-25-20-15(14-10-27-30(2)12-14)5-4-6-16(20)19-9-17-18(24(32)33-3)11-26-22(21(17)28-19)29-23(31)13-7-8-13;1-22-17-12(11-8-24-26(2)10-11)5-4-6-13(17)16-7-14-15(20(27)28-3)9-23-19(21)18(14)25-16;5-4(6)3-1-2-3/h4-24,27H,25-26H2,2-3H3;4-6,9-13,28H,7-8H2,2-3H3,(H,26,29,31);4-10,25H,2-3H3,(H2,21,23);3H,1-2H2
• InChIKey: HCTBQCWBFBSGPU-UHFFFAOYSA-N
• XLogP: 16.91
• TPSA: 330.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1610.19
LogP ≤ 5	16.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Cyclopropanecarbonyl chloride;methyl 7-amino-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]-1H-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;methyl 7-(cyclopropanecarbonylamino)-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

The IUPAC name of Cyclopropanecarbonyl chloride;methyl 7-amino-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]-1H-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;methyl 7-(cyclopropanecarbonylamino)-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (CID 158440421) is cyclopropanecarbonyl chloride;methyl 7-amino-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]-1H-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;methyl 7-(cyclopropanecarbonylamino)-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

What is the SMILES notation for Cyclopropanecarbonyl chloride;methyl 7-amino-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]-1H-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;methyl 7-(cyclopropanecarbonylamino)-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

The canonical SMILES for Cyclopropanecarbonyl chloride;methyl 7-amino-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]-1H-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;methyl 7-(cyclopropanecarbonylamino)-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is O=C(Cl)C1CC1.[C-]#[N+]c1c(-c2cnn(C)c2)cccc1-c1cc2c(C(=O)OC)cnc(N(Cc3ccccc3)Cc3ccccc3)c2n1S(=O)(=O)c1ccccc1.[C-]#[N+]c1c(-c2cnn(C)c2)cccc1-c1cc2c(C(=O)OC)cnc(N)c2[nH]1.[C-]#[N+]c1c(-c2cnn(C)c2)cccc1-c1cc2c(C(=O)OC)cnc(NC(=O)C3CC3)c2[nH]1.

What is the InChIKey of Cyclopropanecarbonyl chloride;methyl 7-amino-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]-1H-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;methyl 7-(cyclopropanecarbonylamino)-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

The InChIKey is HCTBQCWBFBSGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N6O4S.C24H20N6O3.C20H16N6O2.C4H5ClO/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;1-25-20-15(14-10-27-30(2)12-14)5-4-6-16(20)19-9-17-18(24(32)33-3)11-26-22(21(17)28-19)29-23(31)13-7-8-13;1-22-17-12(11-8-24-26(2)10-11)5-4-6-13(17)16-7-14-15(20(27)28-3)9-23-19(21)18(14)25-16;5-4(6)3-1-2-3/h4-24,27H,25-26H2,2-3H3;4-6,9-13,28H,7-8H2,2-3H3,(H,26,29,31);4-10,25H,2-3H3,(H2,21,23);3H,1-2H2.

What are the key properties of Cyclopropanecarbonyl chloride;methyl 7-amino-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]-1H-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;methyl 7-(cyclopropanecarbonylamino)-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

Cyclopropanecarbonyl chloride;methyl 7-amino-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]-1H-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;methyl 7-(cyclopropanecarbonylamino)-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 1610.19 g/mol, XLogP of 16.91, 19 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for Cyclopropanecarbonyl chloride;methyl 7-amino-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]-1H-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;methyl 7-(cyclopropanecarbonylamino)-2-[2-isocyano-3-(1-methylpyrazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 158440421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158440421 — identifiers, structure, computed properties (public domain)

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