(2S)-1-ethylsulfonyl-2-methyl-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydroindole-5-carboxamide

C23H30N2O3S — CID 99962590

About (2S)-1-ethylsulfonyl-2-methyl-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydroindole-5-carboxamide

(2S)-1-ethylsulfonyl-2-methyl-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydroindole-5-carboxamide (PubChem CID 99962590) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is (2S)-1-ethylsulfonyl-2-methyl-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydroindole-5-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-ethylsulfonyl-2-methyl-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydroindole-5-carboxamide
• PubChem CID: 99962590
• Molecular Formula: C23H30N2O3S
• Molecular Weight: 414.57 g/mol
• Exact Mass: 414.20
• IUPAC Name: (2S)-1-ethylsulfonyl-2-methyl-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydroindole-5-carboxamide
• SMILES: CCS(=O)(=O)N1c2ccc(C(=O)N[C@H](C)c3cc(C)c(C)cc3C)cc2C[C@@H]1C
• InChI: InChI=1S/C23H30N2O3S/c1-7-29(27,28)25-17(5)12-20-13-19(8-9-22(20)25)23(26)24-18(6)21-11-15(3)14(2)10-16(21)4/h8-11,13,17-18H,7,12H2,1-6H3,(H,24,26)/t17-,18+/m0/s1
• InChIKey: CYBBOGAKPLZGPN-ZWKOTPCHSA-N
• XLogP: 4.20
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.57
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-1-ethylsulfonyl-2-methyl-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydroindole-5-carboxamide?

The IUPAC name of (2S)-1-ethylsulfonyl-2-methyl-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydroindole-5-carboxamide (CID 99962590) is (2S)-1-ethylsulfonyl-2-methyl-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydroindole-5-carboxamide.

What is the SMILES notation for (2S)-1-ethylsulfonyl-2-methyl-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydroindole-5-carboxamide?

The canonical SMILES for (2S)-1-ethylsulfonyl-2-methyl-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydroindole-5-carboxamide is CCS(=O)(=O)N1c2ccc(C(=O)N[C@H](C)c3cc(C)c(C)cc3C)cc2C[C@@H]1C.

What is the InChIKey of (2S)-1-ethylsulfonyl-2-methyl-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydroindole-5-carboxamide?

The InChIKey is CYBBOGAKPLZGPN-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-7-29(27,28)25-17(5)12-20-13-19(8-9-22(20)25)23(26)24-18(6)21-11-15(3)14(2)10-16(21)4/h8-11,13,17-18H,7,12H2,1-6H3,(H,24,26)/t17-,18+/m0/s1.

What are the key properties of (2S)-1-ethylsulfonyl-2-methyl-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydroindole-5-carboxamide?

(2S)-1-ethylsulfonyl-2-methyl-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydroindole-5-carboxamide has a molecular weight of 414.57 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-ethylsulfonyl-2-methyl-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 99962590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).