methyl (2S)-1-[(2S,3S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-2,3-dihydroindole-2-carboxylate

C23H26N2O8 — CID 10139296

About methyl (2S)-1-[(2S,3S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-2,3-dihydroindole-2-carboxylate

methyl (2S)-1-[(2S,3S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-2,3-dihydroindole-2-carboxylate (PubChem CID 10139296) has the molecular formula C23H26N2O8 and a molecular weight of 458.47 g/mol. Its IUPAC name is methyl (2S)-1-[(2S,3S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-2,3-dihydroindole-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-1-[(2S,3S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-2,3-dihydroindole-2-carboxylate
• PubChem CID: 10139296
• Molecular Formula: C23H26N2O8
• Molecular Weight: 458.47 g/mol
• Exact Mass: 458.17
• IUPAC Name: methyl (2S)-1-[(2S,3S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-2,3-dihydroindole-2-carboxylate
• SMILES: COC(=O)[C@@H]1Cc2ccccc2N1C1c2cc([N+](=O)[O-])ccc2O[C@](C)(C(OC)OC)[C@H]1O
• InChI: InChI=1S/C23H26N2O8/c1-23(22(31-3)32-4)20(26)19(15-12-14(25(28)29)9-10-18(15)33-23)24-16-8-6-5-7-13(16)11-17(24)21(27)30-2/h5-10,12,17,19-20,22,26H,11H2,1-4H3/t17-,19?,20-,23-/m0/s1
• InChIKey: YSLHONSEBMGWBG-CTLPNWKNSA-N
• XLogP: 2.37
• TPSA: 120.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.47
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S,3S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-2,3-dihydroindole-2-carboxylate?

The IUPAC name of methyl (2S)-1-[(2S,3S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-2,3-dihydroindole-2-carboxylate (CID 10139296) is methyl (2S)-1-[(2S,3S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-2,3-dihydroindole-2-carboxylate.

What is the SMILES notation for methyl (2S)-1-[(2S,3S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-2,3-dihydroindole-2-carboxylate?

The canonical SMILES for methyl (2S)-1-[(2S,3S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-2,3-dihydroindole-2-carboxylate is COC(=O)[C@@H]1Cc2ccccc2N1C1c2cc([N+](=O)[O-])ccc2O[C@](C)(C(OC)OC)[C@H]1O.

What is the InChIKey of methyl (2S)-1-[(2S,3S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-2,3-dihydroindole-2-carboxylate?

The InChIKey is YSLHONSEBMGWBG-CTLPNWKNSA-N. The full InChI is InChI=1S/C23H26N2O8/c1-23(22(31-3)32-4)20(26)19(15-12-14(25(28)29)9-10-18(15)33-23)24-16-8-6-5-7-13(16)11-17(24)21(27)30-2/h5-10,12,17,19-20,22,26H,11H2,1-4H3/t17-,19?,20-,23-/m0/s1.

What are the key properties of methyl (2S)-1-[(2S,3S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-2,3-dihydroindole-2-carboxylate?

methyl (2S)-1-[(2S,3S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-2,3-dihydroindole-2-carboxylate has a molecular weight of 458.47 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-1-[(2S,3S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-2,3-dihydroindole-2-carboxylate is sourced from PubChem (CID 10139296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).