4-methoxy-6-methyl-3-[3-[3-methyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-1H-pyridin-2-one

C34H40N6O5S — CID 158337920

About 4-methoxy-6-methyl-3-[3-[3-methyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-1H-pyridin-2-one

4-methoxy-6-methyl-3-[3-[3-methyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-1H-pyridin-2-one (PubChem CID 158337920) has the molecular formula C34H40N6O5S and a molecular weight of 644.80 g/mol. Its IUPAC name is 4-methoxy-6-methyl-3-[3-[3-methyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-methoxy-6-methyl-3-[3-[3-methyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-1H-pyridin-2-one
• PubChem CID: 158337920
• Molecular Formula: C34H40N6O5S
• Molecular Weight: 644.80 g/mol
• Exact Mass: 644.28
• IUPAC Name: 4-methoxy-6-methyl-3-[3-[3-methyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-1H-pyridin-2-one
• SMILES: C=CCC1(S(=O)(=O)n2cc(C)c3c(C(=O)CCc4c(OC)cc(C)[nH]c4=O)cc(-c4cnc(N5CCN(C)CC5)nc4)cc32)CC1
• InChI: InChI=1S/C34H40N6O5S/c1-6-9-34(10-11-34)46(43,44)40-21-22(2)31-27(29(41)8-7-26-30(45-5)16-23(3)37-32(26)42)17-24(18-28(31)40)25-19-35-33(36-20-25)39-14-12-38(4)13-15-39/h6,16-21H,1,7-15H2,2-5H3,(H,37,42)
• InChIKey: GQURCNPLLQLZQM-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 130.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.80
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-methyl-3-[3-[3-methyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-1H-pyridin-2-one?

The IUPAC name of 4-methoxy-6-methyl-3-[3-[3-methyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-1H-pyridin-2-one (CID 158337920) is 4-methoxy-6-methyl-3-[3-[3-methyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-1H-pyridin-2-one.

What is the SMILES notation for 4-methoxy-6-methyl-3-[3-[3-methyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-1H-pyridin-2-one?

The canonical SMILES for 4-methoxy-6-methyl-3-[3-[3-methyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-1H-pyridin-2-one is C=CCC1(S(=O)(=O)n2cc(C)c3c(C(=O)CCc4c(OC)cc(C)[nH]c4=O)cc(-c4cnc(N5CCN(C)CC5)nc4)cc32)CC1.

What is the InChIKey of 4-methoxy-6-methyl-3-[3-[3-methyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-1H-pyridin-2-one?

The InChIKey is GQURCNPLLQLZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O5S/c1-6-9-34(10-11-34)46(43,44)40-21-22(2)31-27(29(41)8-7-26-30(45-5)16-23(3)37-32(26)42)17-24(18-28(31)40)25-19-35-33(36-20-25)39-14-12-38(4)13-15-39/h6,16-21H,1,7-15H2,2-5H3,(H,37,42).

What are the key properties of 4-methoxy-6-methyl-3-[3-[3-methyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-1H-pyridin-2-one?

4-methoxy-6-methyl-3-[3-[3-methyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-1H-pyridin-2-one has a molecular weight of 644.80 g/mol, XLogP of 4.27, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-6-methyl-3-[3-[3-methyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-1H-pyridin-2-one is sourced from PubChem (CID 158337920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).