5-[3-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-5-fluorophenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide

C29H39FN4O3S — CID 42630247

About 5-[3-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-5-fluorophenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide

5-[3-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-5-fluorophenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide (PubChem CID 42630247) has the molecular formula C29H39FN4O3S and a molecular weight of 542.72 g/mol. Its IUPAC name is 5-[3-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-5-fluorophenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-5-fluorophenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
• PubChem CID: 42630247
• Molecular Formula: C29H39FN4O3S
• Molecular Weight: 542.72 g/mol
• Exact Mass: 542.27
• IUPAC Name: 5-[3-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-5-fluorophenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
• SMILES: CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4cc(F)cc(CN[C@@H](C)C(C)(C)C)c4)cc23)CC1
• InChI: InChI=1S/C29H39FN4O3S/c1-6-38(36,37)34-9-7-20(8-10-34)26-17-33-27-24(26)14-22(15-25(27)28(31)35)21-11-19(12-23(30)13-21)16-32-18(2)29(3,4)5/h11-15,17-18,20,32-33H,6-10,16H2,1-5H3,(H2,31,35)/t18-/m0/s1
• InChIKey: SMUPCKFBIUEESN-SFHVURJKSA-N
• XLogP: 5.13
• TPSA: 108.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.72
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-5-fluorophenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide?

The IUPAC name of 5-[3-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-5-fluorophenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide (CID 42630247) is 5-[3-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-5-fluorophenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide.

What is the SMILES notation for 5-[3-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-5-fluorophenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide?

The canonical SMILES for 5-[3-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-5-fluorophenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide is CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4cc(F)cc(CN[C@@H](C)C(C)(C)C)c4)cc23)CC1.

What is the InChIKey of 5-[3-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-5-fluorophenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide?

The InChIKey is SMUPCKFBIUEESN-SFHVURJKSA-N. The full InChI is InChI=1S/C29H39FN4O3S/c1-6-38(36,37)34-9-7-20(8-10-34)26-17-33-27-24(26)14-22(15-25(27)28(31)35)21-11-19(12-23(30)13-21)16-32-18(2)29(3,4)5/h11-15,17-18,20,32-33H,6-10,16H2,1-5H3,(H2,31,35)/t18-/m0/s1.

What are the key properties of 5-[3-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-5-fluorophenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide?

5-[3-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-5-fluorophenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide has a molecular weight of 542.72 g/mol, XLogP of 5.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-5-fluorophenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide is sourced from PubChem (CID 42630247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).