3-(1-ethylsulfonylpiperidin-2-yl)-5-[3-fluoro-5-[[[(2S)-2-methylbutyl]amino]methyl]phenyl]-1H-indole-7-carboxamide

C28H37FN4O3S — CID 142693435

About 3-(1-ethylsulfonylpiperidin-2-yl)-5-[3-fluoro-5-[[[(2S)-2-methylbutyl]amino]methyl]phenyl]-1H-indole-7-carboxamide

3-(1-ethylsulfonylpiperidin-2-yl)-5-[3-fluoro-5-[[[(2S)-2-methylbutyl]amino]methyl]phenyl]-1H-indole-7-carboxamide (PubChem CID 142693435) has the molecular formula C28H37FN4O3S and a molecular weight of 528.69 g/mol. Its IUPAC name is 3-(1-ethylsulfonylpiperidin-2-yl)-5-[3-fluoro-5-[[[(2S)-2-methylbutyl]amino]methyl]phenyl]-1H-indole-7-carboxamide.

Molecular Properties

• Compound Name: 3-(1-ethylsulfonylpiperidin-2-yl)-5-[3-fluoro-5-[[[(2S)-2-methylbutyl]amino]methyl]phenyl]-1H-indole-7-carboxamide
• PubChem CID: 142693435
• Molecular Formula: C28H37FN4O3S
• Molecular Weight: 528.69 g/mol
• Exact Mass: 528.26
• IUPAC Name: 3-(1-ethylsulfonylpiperidin-2-yl)-5-[3-fluoro-5-[[[(2S)-2-methylbutyl]amino]methyl]phenyl]-1H-indole-7-carboxamide
• SMILES: CC[C@H](C)CNCc1cc(F)cc(-c2cc(C(N)=O)c3[nH]cc(C4CCCCN4S(=O)(=O)CC)c3c2)c1
• InChI: InChI=1S/C28H37FN4O3S/c1-4-18(3)15-31-16-19-10-20(12-22(29)11-19)21-13-23-25(17-32-27(23)24(14-21)28(30)34)26-8-6-7-9-33(26)37(35,36)5-2/h10-14,17-18,26,31-32H,4-9,15-16H2,1-3H3,(H2,30,34)/t18-,26?/m0/s1
• InChIKey: YAQQNQKSGOSYDI-MDYZWHIJSA-N
• XLogP: 5.09
• TPSA: 108.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.69
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylsulfonylpiperidin-2-yl)-5-[3-fluoro-5-[[[(2S)-2-methylbutyl]amino]methyl]phenyl]-1H-indole-7-carboxamide?

The IUPAC name of 3-(1-ethylsulfonylpiperidin-2-yl)-5-[3-fluoro-5-[[[(2S)-2-methylbutyl]amino]methyl]phenyl]-1H-indole-7-carboxamide (CID 142693435) is 3-(1-ethylsulfonylpiperidin-2-yl)-5-[3-fluoro-5-[[[(2S)-2-methylbutyl]amino]methyl]phenyl]-1H-indole-7-carboxamide.

What is the SMILES notation for 3-(1-ethylsulfonylpiperidin-2-yl)-5-[3-fluoro-5-[[[(2S)-2-methylbutyl]amino]methyl]phenyl]-1H-indole-7-carboxamide?

The canonical SMILES for 3-(1-ethylsulfonylpiperidin-2-yl)-5-[3-fluoro-5-[[[(2S)-2-methylbutyl]amino]methyl]phenyl]-1H-indole-7-carboxamide is CC[C@H](C)CNCc1cc(F)cc(-c2cc(C(N)=O)c3[nH]cc(C4CCCCN4S(=O)(=O)CC)c3c2)c1.

What is the InChIKey of 3-(1-ethylsulfonylpiperidin-2-yl)-5-[3-fluoro-5-[[[(2S)-2-methylbutyl]amino]methyl]phenyl]-1H-indole-7-carboxamide?

The InChIKey is YAQQNQKSGOSYDI-MDYZWHIJSA-N. The full InChI is InChI=1S/C28H37FN4O3S/c1-4-18(3)15-31-16-19-10-20(12-22(29)11-19)21-13-23-25(17-32-27(23)24(14-21)28(30)34)26-8-6-7-9-33(26)37(35,36)5-2/h10-14,17-18,26,31-32H,4-9,15-16H2,1-3H3,(H2,30,34)/t18-,26?/m0/s1.

What are the key properties of 3-(1-ethylsulfonylpiperidin-2-yl)-5-[3-fluoro-5-[[[(2S)-2-methylbutyl]amino]methyl]phenyl]-1H-indole-7-carboxamide?

3-(1-ethylsulfonylpiperidin-2-yl)-5-[3-fluoro-5-[[[(2S)-2-methylbutyl]amino]methyl]phenyl]-1H-indole-7-carboxamide has a molecular weight of 528.69 g/mol, XLogP of 5.09, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-ethylsulfonylpiperidin-2-yl)-5-[3-fluoro-5-[[[(2S)-2-methylbutyl]amino]methyl]phenyl]-1H-indole-7-carboxamide is sourced from PubChem (CID 142693435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).