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

C31H41N5O5S — CID 155922254

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

N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-(4-propan-2-ylpiperazin-1-yl)-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide (PubChem CID 155922254) has the molecular formula C31H41N5O5S and a molecular weight of 595.77 g/mol. Its IUPAC name is N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-(4-propan-2-ylpiperazin-1-yl)-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-(4-propan-2-ylpiperazin-1-yl)-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide
• PubChem CID: 155922254
• Molecular Formula: C31H41N5O5S
• Molecular Weight: 595.77 g/mol
• Exact Mass: 595.28
• IUPAC Name: N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-(4-propan-2-ylpiperazin-1-yl)-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide
• SMILES: C=CCC1(S(=O)(=O)n2cc(C)c3c(C(=O)NCC4C(=O)N=C(C)C=C4OC)cc(N4CCN(C(C)C)CC4)cc32)CC1
• InChI: InChI=1S/C31H41N5O5S/c1-7-8-31(9-10-31)42(39,40)36-19-21(4)28-24(29(37)32-18-25-27(41-6)15-22(5)33-30(25)38)16-23(17-26(28)36)35-13-11-34(12-14-35)20(2)3/h7,15-17,19-20,25H,1,8-14,18H2,2-6H3,(H,32,37)
• InChIKey: AFICFQBPOBAJTP-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 113.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.77
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
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 N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-(4-propan-2-ylpiperazin-1-yl)-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?

The IUPAC name of N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-(4-propan-2-ylpiperazin-1-yl)-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide (CID 155922254) is N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-(4-propan-2-ylpiperazin-1-yl)-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide.

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

The canonical SMILES for N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-(4-propan-2-ylpiperazin-1-yl)-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide is C=CCC1(S(=O)(=O)n2cc(C)c3c(C(=O)NCC4C(=O)N=C(C)C=C4OC)cc(N4CCN(C(C)C)CC4)cc32)CC1.

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

The InChIKey is AFICFQBPOBAJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O5S/c1-7-8-31(9-10-31)42(39,40)36-19-21(4)28-24(29(37)32-18-25-27(41-6)15-22(5)33-30(25)38)16-23(17-26(28)36)35-13-11-34(12-14-35)20(2)3/h7,15-17,19-20,25H,1,8-14,18H2,2-6H3,(H,32,37).

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

N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-(4-propan-2-ylpiperazin-1-yl)-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide has a molecular weight of 595.77 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-(4-propan-2-ylpiperazin-1-yl)-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide is sourced from PubChem (CID 155922254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).