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

C25H30N2O9 — CID 10185465

IUPACethyl (2S)-1-[(2R,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methoxy-2,3-dihydroindole-2-carboxylate
SMILESCCOC(=O)[C@@H]1Cc2cc(OC)ccc2N1[C@@H]1c2cc([N+](=O)[O-])ccc2O[C@@](C)(C(OC)OC)[C@H]1O
InChIInChI=1S/C25H30N2O9/c1-6-35-23(29)19-12-14-11-16(32-3)8-9-18(14)26(19)21-17-13-15(27(30)31)7-10-20(17)36-25(2,22(21)28)24(33-4)34-5/h7-11,13,19,21-22,24,28H,6,12H2,1-5H3/t19-,21+,22-,25+/m0/s1
InChIKeyCISBCFGQBSPUQB-XIXAVDCQSA-N
MW502.52 g/mol
LogP2.77
Rot. Bonds8

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

ethyl (2S)-1-[(2R,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methoxy-2,3-dihydroindole-2-carboxylate (PubChem CID 10185465) has the molecular formula C25H30N2O9 and a molecular weight of 502.52 g/mol. Its IUPAC name is ethyl (2S)-1-[(2R,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methoxy-2,3-dihydroindole-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[(2R,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methoxy-2,3-dihydroindole-2-carboxylate
PubChem CID10185465
Molecular FormulaC25H30N2O9
Molecular Weight502.52 g/mol
Exact Mass502.20
IUPAC Nameethyl (2S)-1-[(2R,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methoxy-2,3-dihydroindole-2-carboxylate
SMILESCCOC(=O)[C@@H]1Cc2cc(OC)ccc2N1[C@@H]1c2cc([N+](=O)[O-])ccc2O[C@@](C)(C(OC)OC)[C@H]1O
InChIInChI=1S/C25H30N2O9/c1-6-35-23(29)19-12-14-11-16(32-3)8-9-18(14)26(19)21-17-13-15(27(30)31)7-10-20(17)36-25(2,22(21)28)24(33-4)34-5/h7-11,13,19,21-22,24,28H,6,12H2,1-5H3/t19-,21+,22-,25+/m0/s1
InChIKeyCISBCFGQBSPUQB-XIXAVDCQSA-N
XLogP2.77
TPSA129.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[(2R,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methoxy-2,3-dihydroindole-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[(2R,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methoxy-2,3-dihydroindole-2-carboxylate (CID 10185465) is ethyl (2S)-1-[(2R,3S,4R)-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 ethyl (2S)-1-[(2R,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methoxy-2,3-dihydroindole-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[(2R,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methoxy-2,3-dihydroindole-2-carboxylate is CCOC(=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 ethyl (2S)-1-[(2R,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methoxy-2,3-dihydroindole-2-carboxylate?
The InChIKey is CISBCFGQBSPUQB-XIXAVDCQSA-N. The full InChI is InChI=1S/C25H30N2O9/c1-6-35-23(29)19-12-14-11-16(32-3)8-9-18(14)26(19)21-17-13-15(27(30)31)7-10-20(17)36-25(2,22(21)28)24(33-4)34-5/h7-11,13,19,21-22,24,28H,6,12H2,1-5H3/t19-,21+,22-,25+/m0/s1.
What are the key properties of ethyl (2S)-1-[(2R,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methoxy-2,3-dihydroindole-2-carboxylate?
ethyl (2S)-1-[(2R,3S,4R)-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 502.52 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[(2R,3S,4R)-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 10185465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).