N-methyl-5-[(3R)-1-(1-methylindole-3-carbonyl)piperidin-3-yl]-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide

C34H36N4O5S — CID 126486164

About N-methyl-5-[(3R)-1-(1-methylindole-3-carbonyl)piperidin-3-yl]-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide

N-methyl-5-[(3R)-1-(1-methylindole-3-carbonyl)piperidin-3-yl]-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (PubChem CID 126486164) has the molecular formula C34H36N4O5S and a molecular weight of 612.75 g/mol. Its IUPAC name is N-methyl-5-[(3R)-1-(1-methylindole-3-carbonyl)piperidin-3-yl]-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: N-methyl-5-[(3R)-1-(1-methylindole-3-carbonyl)piperidin-3-yl]-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
• PubChem CID: 126486164
• Molecular Formula: C34H36N4O5S
• Molecular Weight: 612.75 g/mol
• Exact Mass: 612.24
• IUPAC Name: N-methyl-5-[(3R)-1-(1-methylindole-3-carbonyl)piperidin-3-yl]-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c([C@H]3CCCN(C(=O)c4cn(C)c5ccccc45)C3)cc12
• InChI: InChI=1S/C34H36N4O5S/c1-21-12-14-22(15-13-21)32-31(33(39)35-2)26-17-25(29(18-30(26)43-32)37(4)44(5,41)42)23-9-8-16-38(19-23)34(40)27-20-36(3)28-11-7-6-10-24(27)28/h6-7,10-15,17-18,20,23H,8-9,16,19H2,1-5H3,(H,35,39)/t23-/m0/s1
• InChIKey: YEONPRYEVHJFRU-QHCPKHFHSA-N
• XLogP: 5.68
• TPSA: 104.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.75
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[(3R)-1-(1-methylindole-3-carbonyl)piperidin-3-yl]-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

The IUPAC name of N-methyl-5-[(3R)-1-(1-methylindole-3-carbonyl)piperidin-3-yl]-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (CID 126486164) is N-methyl-5-[(3R)-1-(1-methylindole-3-carbonyl)piperidin-3-yl]-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.

What is the SMILES notation for N-methyl-5-[(3R)-1-(1-methylindole-3-carbonyl)piperidin-3-yl]-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

The canonical SMILES for N-methyl-5-[(3R)-1-(1-methylindole-3-carbonyl)piperidin-3-yl]-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c([C@H]3CCCN(C(=O)c4cn(C)c5ccccc45)C3)cc12.

What is the InChIKey of N-methyl-5-[(3R)-1-(1-methylindole-3-carbonyl)piperidin-3-yl]-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

The InChIKey is YEONPRYEVHJFRU-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H36N4O5S/c1-21-12-14-22(15-13-21)32-31(33(39)35-2)26-17-25(29(18-30(26)43-32)37(4)44(5,41)42)23-9-8-16-38(19-23)34(40)27-20-36(3)28-11-7-6-10-24(27)28/h6-7,10-15,17-18,20,23H,8-9,16,19H2,1-5H3,(H,35,39)/t23-/m0/s1.

What are the key properties of N-methyl-5-[(3R)-1-(1-methylindole-3-carbonyl)piperidin-3-yl]-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

N-methyl-5-[(3R)-1-(1-methylindole-3-carbonyl)piperidin-3-yl]-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide has a molecular weight of 612.75 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-5-[(3R)-1-(1-methylindole-3-carbonyl)piperidin-3-yl]-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 126486164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).