propyl (2R)-1-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methoxy-2,3-dihydroindole-2-carboxylate

C26H32N2O9 — CID 10142566

About propyl (2R)-1-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methoxy-2,3-dihydroindole-2-carboxylate

propyl (2R)-1-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methoxy-2,3-dihydroindole-2-carboxylate (PubChem CID 10142566) has the molecular formula C26H32N2O9 and a molecular weight of 516.55 g/mol. Its IUPAC name is propyl (2R)-1-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methoxy-2,3-dihydroindole-2-carboxylate.

Molecular Properties

• Compound Name: propyl (2R)-1-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methoxy-2,3-dihydroindole-2-carboxylate
• PubChem CID: 10142566
• Molecular Formula: C26H32N2O9
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.21
• IUPAC Name: propyl (2R)-1-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methoxy-2,3-dihydroindole-2-carboxylate
• SMILES: CCCOC(=O)[C@H]1Cc2cc(OC)ccc2N1[C@H]1c2cc([N+](=O)[O-])ccc2O[C@@](C)(C(OC)OC)[C@@H]1O
• InChI: InChI=1S/C26H32N2O9/c1-6-11-36-24(30)20-13-15-12-17(33-3)8-9-19(15)27(20)22-18-14-16(28(31)32)7-10-21(18)37-26(2,23(22)29)25(34-4)35-5/h7-10,12,14,20,22-23,25,29H,6,11,13H2,1-5H3/t20-,22+,23-,26-/m1/s1
• InChIKey: NGSHVHXSJFDYFP-PCEGQDSGSA-N
• XLogP: 3.16
• TPSA: 129.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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 propyl (2R)-1-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methoxy-2,3-dihydroindole-2-carboxylate?

The IUPAC name of propyl (2R)-1-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methoxy-2,3-dihydroindole-2-carboxylate (CID 10142566) is propyl (2R)-1-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methoxy-2,3-dihydroindole-2-carboxylate.

What is the SMILES notation for propyl (2R)-1-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methoxy-2,3-dihydroindole-2-carboxylate?

The canonical SMILES for propyl (2R)-1-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methoxy-2,3-dihydroindole-2-carboxylate is CCCOC(=O)[C@H]1Cc2cc(OC)ccc2N1[C@H]1c2cc([N+](=O)[O-])ccc2O[C@@](C)(C(OC)OC)[C@@H]1O.

What is the InChIKey of propyl (2R)-1-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methoxy-2,3-dihydroindole-2-carboxylate?

The InChIKey is NGSHVHXSJFDYFP-PCEGQDSGSA-N. The full InChI is InChI=1S/C26H32N2O9/c1-6-11-36-24(30)20-13-15-12-17(33-3)8-9-19(15)27(20)22-18-14-16(28(31)32)7-10-21(18)37-26(2,23(22)29)25(34-4)35-5/h7-10,12,14,20,22-23,25,29H,6,11,13H2,1-5H3/t20-,22+,23-,26-/m1/s1.

What are the key properties of propyl (2R)-1-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methoxy-2,3-dihydroindole-2-carboxylate?

propyl (2R)-1-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methoxy-2,3-dihydroindole-2-carboxylate has a molecular weight of 516.55 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propyl (2R)-1-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methoxy-2,3-dihydroindole-2-carboxylate is sourced from PubChem (CID 10142566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).