3-chloro-N-[(4-chloro-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide

C₃₃H₃₇Cl₂N₇O₄S — CID 155922244

About 3-chloro-N-[(4-chloro-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide

3-chloro-N-[(4-chloro-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide (PubChem CID 155922244) has the molecular formula C₃₃H₃₇Cl₂N₇O₄S and a molecular weight of 698.68 g/mol. Its IUPAC name is 3-chloro-N-[(4-chloro-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(4-chloro-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide
• PubChem CID: 155922244
• Molecular Formula: C₃₃H₃₇Cl₂N₇O₄S
• Molecular Weight: 698.68 g/mol
• Exact Mass: 697.20
• IUPAC Name: 3-chloro-N-[(4-chloro-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide
• SMILES: C=CCC1(S(=O)(=O)n2cc(Cl)c3c(C(=O)NCC4C(=O)N=C(C)C=C4Cl)cc(-c4cnc(N5CCN(C(C)C)CC5)nc4)cc32)CC1
• InChI: InChI=1S/C33H37Cl2N7O4S/c1-5-6-33(7-8-33)47(45,46)42-19-27(35)29-24(30(43)36-18-25-26(34)13-21(4)39-31(25)44)14-22(15-28(29)42)23-16-37-32(38-17-23)41-11-9-40(10-12-41)20(2)3/h5,13-17,19-20,25H,1,6-12,18H2,2-4H3,(H,36,43)
• InChIKey: VJQCDTOFFCDLBW-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 129.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.68
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-chloro-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?

The IUPAC name of 3-chloro-N-[(4-chloro-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide (CID 155922244) is 3-chloro-N-[(4-chloro-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide.

What is the SMILES notation for 3-chloro-N-[(4-chloro-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?

The canonical SMILES for 3-chloro-N-[(4-chloro-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide is C=CCC1(S(=O)(=O)n2cc(Cl)c3c(C(=O)NCC4C(=O)N=C(C)C=C4Cl)cc(-c4cnc(N5CCN(C(C)C)CC5)nc4)cc32)CC1.

What is the InChIKey of 3-chloro-N-[(4-chloro-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?

The InChIKey is VJQCDTOFFCDLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2N7O4S/c1-5-6-33(7-8-33)47(45,46)42-19-27(35)29-24(30(43)36-18-25-26(34)13-21(4)39-31(25)44)14-22(15-28(29)42)23-16-37-32(38-17-23)41-11-9-40(10-12-41)20(2)3/h5,13-17,19-20,25H,1,6-12,18H2,2-4H3,(H,36,43).

What are the key properties of 3-chloro-N-[(4-chloro-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?

3-chloro-N-[(4-chloro-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide has a molecular weight of 698.68 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(4-chloro-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide is sourced from PubChem (CID 155922244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155922244 — identifiers, structure, computed properties (public domain)

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