6-[4-[(dimethylamino)methyl]phenyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfinylindole-4-carboxamide

C33H38N4O4S — CID 142345654

About 6-[4-[(dimethylamino)methyl]phenyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfinylindole-4-carboxamide

6-[4-[(dimethylamino)methyl]phenyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfinylindole-4-carboxamide (PubChem CID 142345654) has the molecular formula C33H38N4O4S and a molecular weight of 586.76 g/mol. Its IUPAC name is 6-[4-[(dimethylamino)methyl]phenyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfinylindole-4-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[(dimethylamino)methyl]phenyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfinylindole-4-carboxamide
• PubChem CID: 142345654
• Molecular Formula: C33H38N4O4S
• Molecular Weight: 586.76 g/mol
• Exact Mass: 586.26
• IUPAC Name: 6-[4-[(dimethylamino)methyl]phenyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfinylindole-4-carboxamide
• SMILES: C=CCC1(S(=O)n2cc(C)c3c(C(=O)NCc4c(OC)cc(C)[nH]c4=O)cc(-c4ccc(CN(C)C)cc4)cc32)CC1
• InChI: InChI=1S/C33H38N4O4S/c1-7-12-33(13-14-33)42(40)37-19-21(2)30-26(31(38)34-18-27-29(41-6)15-22(3)35-32(27)39)16-25(17-28(30)37)24-10-8-23(9-11-24)20-36(4)5/h7-11,15-17,19H,1,12-14,18,20H2,2-6H3,(H,34,38)(H,35,39)
• InChIKey: PPHSQAYOAYUTQC-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 96.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.76
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(dimethylamino)methyl]phenyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfinylindole-4-carboxamide?

The IUPAC name of 6-[4-[(dimethylamino)methyl]phenyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfinylindole-4-carboxamide (CID 142345654) is 6-[4-[(dimethylamino)methyl]phenyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfinylindole-4-carboxamide.

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

The canonical SMILES for 6-[4-[(dimethylamino)methyl]phenyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfinylindole-4-carboxamide is C=CCC1(S(=O)n2cc(C)c3c(C(=O)NCc4c(OC)cc(C)[nH]c4=O)cc(-c4ccc(CN(C)C)cc4)cc32)CC1.

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

The InChIKey is PPHSQAYOAYUTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O4S/c1-7-12-33(13-14-33)42(40)37-19-21(2)30-26(31(38)34-18-27-29(41-6)15-22(3)35-32(27)39)16-25(17-28(30)37)24-10-8-23(9-11-24)20-36(4)5/h7-11,15-17,19H,1,12-14,18,20H2,2-6H3,(H,34,38)(H,35,39).

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

6-[4-[(dimethylamino)methyl]phenyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfinylindole-4-carboxamide has a molecular weight of 586.76 g/mol, XLogP of 5.23, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(dimethylamino)methyl]phenyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfinylindole-4-carboxamide is sourced from PubChem (CID 142345654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).