ethane;1-[4-[ethyl(ethylsulfonyl)amino]butyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide

C28H42N4O5S — CID 145240433

About ethane;1-[4-[ethyl(ethylsulfonyl)amino]butyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide

ethane;1-[4-[ethyl(ethylsulfonyl)amino]butyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide (PubChem CID 145240433) has the molecular formula C28H42N4O5S and a molecular weight of 546.73 g/mol. Its IUPAC name is ethane;1-[4-[ethyl(ethylsulfonyl)amino]butyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide.

Molecular Properties

• Compound Name: ethane;1-[4-[ethyl(ethylsulfonyl)amino]butyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide
• PubChem CID: 145240433
• Molecular Formula: C28H42N4O5S
• Molecular Weight: 546.73 g/mol
• Exact Mass: 546.29
• IUPAC Name: ethane;1-[4-[ethyl(ethylsulfonyl)amino]butyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide
• SMILES: CC.CCN(CCCCn1c(C)c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c2ccccc21)S(=O)(=O)CC
• InChI: InChI=1S/C26H36N4O5S.C2H6/c1-6-29(36(33,34)7-2)14-10-11-15-30-19(4)24(20-12-8-9-13-22(20)30)26(32)27-17-21-23(35-5)16-18(3)28-25(21)31;1-2/h8-9,12-13,16H,6-7,10-11,14-15,17H2,1-5H3,(H,27,32)(H,28,31);1-2H3
• InChIKey: WQVPBGYOEWPSAK-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 113.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.73
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-[ethyl(ethylsulfonyl)amino]butyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide?

The IUPAC name of ethane;1-[4-[ethyl(ethylsulfonyl)amino]butyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide (CID 145240433) is ethane;1-[4-[ethyl(ethylsulfonyl)amino]butyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide.

What is the SMILES notation for ethane;1-[4-[ethyl(ethylsulfonyl)amino]butyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide?

The canonical SMILES for ethane;1-[4-[ethyl(ethylsulfonyl)amino]butyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide is CC.CCN(CCCCn1c(C)c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c2ccccc21)S(=O)(=O)CC.

What is the InChIKey of ethane;1-[4-[ethyl(ethylsulfonyl)amino]butyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide?

The InChIKey is WQVPBGYOEWPSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O5S.C2H6/c1-6-29(36(33,34)7-2)14-10-11-15-30-19(4)24(20-12-8-9-13-22(20)30)26(32)27-17-21-23(35-5)16-18(3)28-25(21)31;1-2/h8-9,12-13,16H,6-7,10-11,14-15,17H2,1-5H3,(H,27,32)(H,28,31);1-2H3.

What are the key properties of ethane;1-[4-[ethyl(ethylsulfonyl)amino]butyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide?

ethane;1-[4-[ethyl(ethylsulfonyl)amino]butyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide has a molecular weight of 546.73 g/mol, XLogP of 4.36, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[4-[ethyl(ethylsulfonyl)amino]butyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide is sourced from PubChem (CID 145240433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).