methyl 3-[(2R)-3-ethoxy-1-(4-methoxyphenyl)-2-nitro-3-oxopropyl]-1H-indole-5-carboxylate

C22H22N2O7 — CID 102084597

IUPACmethyl 3-[(2R)-3-ethoxy-1-(4-methoxyphenyl)-2-nitro-3-oxopropyl]-1H-indole-5-carboxylate
SMILESCCOC(=O)[C@@H](C(c1ccc(OC)cc1)c1c[nH]c2ccc(C(=O)OC)cc12)[N+](=O)[O-]
InChIInChI=1S/C22H22N2O7/c1-4-31-22(26)20(24(27)28)19(13-5-8-15(29-2)9-6-13)17-12-23-18-10-7-14(11-16(17)18)21(25)30-3/h5-12,19-20,23H,4H2,1-3H3/t19?,20-/m1/s1
InChIKeyPAFSWZZUZOUKTO-GFOWMXPYSA-N
MW426.43 g/mol
LogP3.30
Rot. Bonds8

About methyl 3-[(2R)-3-ethoxy-1-(4-methoxyphenyl)-2-nitro-3-oxopropyl]-1H-indole-5-carboxylate

methyl 3-[(2R)-3-ethoxy-1-(4-methoxyphenyl)-2-nitro-3-oxopropyl]-1H-indole-5-carboxylate (PubChem CID 102084597) has the molecular formula C22H22N2O7 and a molecular weight of 426.43 g/mol. Its IUPAC name is methyl 3-[(2R)-3-ethoxy-1-(4-methoxyphenyl)-2-nitro-3-oxopropyl]-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2R)-3-ethoxy-1-(4-methoxyphenyl)-2-nitro-3-oxopropyl]-1H-indole-5-carboxylate
PubChem CID102084597
Molecular FormulaC22H22N2O7
Molecular Weight426.43 g/mol
Exact Mass426.14
IUPAC Namemethyl 3-[(2R)-3-ethoxy-1-(4-methoxyphenyl)-2-nitro-3-oxopropyl]-1H-indole-5-carboxylate
SMILESCCOC(=O)[C@@H](C(c1ccc(OC)cc1)c1c[nH]c2ccc(C(=O)OC)cc12)[N+](=O)[O-]
InChIInChI=1S/C22H22N2O7/c1-4-31-22(26)20(24(27)28)19(13-5-8-15(29-2)9-6-13)17-12-23-18-10-7-14(11-16(17)18)21(25)30-3/h5-12,19-20,23H,4H2,1-3H3/t19?,20-/m1/s1
InChIKeyPAFSWZZUZOUKTO-GFOWMXPYSA-N
XLogP3.30
TPSA120.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 methyl 3-[(2R)-3-ethoxy-1-(4-methoxyphenyl)-2-nitro-3-oxopropyl]-1H-indole-5-carboxylate?
The IUPAC name of methyl 3-[(2R)-3-ethoxy-1-(4-methoxyphenyl)-2-nitro-3-oxopropyl]-1H-indole-5-carboxylate (CID 102084597) is methyl 3-[(2R)-3-ethoxy-1-(4-methoxyphenyl)-2-nitro-3-oxopropyl]-1H-indole-5-carboxylate.
What is the SMILES notation for methyl 3-[(2R)-3-ethoxy-1-(4-methoxyphenyl)-2-nitro-3-oxopropyl]-1H-indole-5-carboxylate?
The canonical SMILES for methyl 3-[(2R)-3-ethoxy-1-(4-methoxyphenyl)-2-nitro-3-oxopropyl]-1H-indole-5-carboxylate is CCOC(=O)[C@@H](C(c1ccc(OC)cc1)c1c[nH]c2ccc(C(=O)OC)cc12)[N+](=O)[O-].
What is the InChIKey of methyl 3-[(2R)-3-ethoxy-1-(4-methoxyphenyl)-2-nitro-3-oxopropyl]-1H-indole-5-carboxylate?
The InChIKey is PAFSWZZUZOUKTO-GFOWMXPYSA-N. The full InChI is InChI=1S/C22H22N2O7/c1-4-31-22(26)20(24(27)28)19(13-5-8-15(29-2)9-6-13)17-12-23-18-10-7-14(11-16(17)18)21(25)30-3/h5-12,19-20,23H,4H2,1-3H3/t19?,20-/m1/s1.
What are the key properties of methyl 3-[(2R)-3-ethoxy-1-(4-methoxyphenyl)-2-nitro-3-oxopropyl]-1H-indole-5-carboxylate?
methyl 3-[(2R)-3-ethoxy-1-(4-methoxyphenyl)-2-nitro-3-oxopropyl]-1H-indole-5-carboxylate has a molecular weight of 426.43 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R)-3-ethoxy-1-(4-methoxyphenyl)-2-nitro-3-oxopropyl]-1H-indole-5-carboxylate is sourced from PubChem (CID 102084597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).