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

C30H32N4O5S — CID 161115985

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

3-[3-[6-(6-amino-3-pyridinyl)-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one (PubChem CID 161115985) has the molecular formula C30H32N4O5S and a molecular weight of 560.68 g/mol. Its IUPAC name is 3-[3-[6-(6-amino-3-pyridinyl)-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-[3-[6-(6-amino-3-pyridinyl)-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one
• PubChem CID: 161115985
• Molecular Formula: C30H32N4O5S
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.21
• IUPAC Name: 3-[3-[6-(6-amino-3-pyridinyl)-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one
• SMILES: C=CCC1(S(=O)(=O)n2cc(C)c3c(C(=O)CCc4c(OC)cc(C)[nH]c4=O)cc(-c4ccc(N)nc4)cc32)CC1
• InChI: InChI=1S/C30H32N4O5S/c1-5-10-30(11-12-30)40(37,38)34-17-18(2)28-23(14-21(15-24(28)34)20-6-9-27(31)32-16-20)25(35)8-7-22-26(39-4)13-19(3)33-29(22)36/h5-6,9,13-17H,1,7-8,10-12H2,2-4H3,(H2,31,32)(H,33,36)
• InChIKey: UKIAJFWVLIVSMA-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 137.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[3-[6-(6-amino-3-pyridinyl)-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one (CID 161115985) is 3-[3-[6-(6-amino-3-pyridinyl)-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one.

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

The canonical SMILES for 3-[3-[6-(6-amino-3-pyridinyl)-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one is C=CCC1(S(=O)(=O)n2cc(C)c3c(C(=O)CCc4c(OC)cc(C)[nH]c4=O)cc(-c4ccc(N)nc4)cc32)CC1.

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

The InChIKey is UKIAJFWVLIVSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O5S/c1-5-10-30(11-12-30)40(37,38)34-17-18(2)28-23(14-21(15-24(28)34)20-6-9-27(31)32-16-20)25(35)8-7-22-26(39-4)13-19(3)33-29(22)36/h5-6,9,13-17H,1,7-8,10-12H2,2-4H3,(H2,31,32)(H,33,36).

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

3-[3-[6-(6-amino-3-pyridinyl)-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one has a molecular weight of 560.68 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[6-(6-amino-3-pyridinyl)-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one is sourced from PubChem (CID 161115985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).