ethyl (4R)-4-(1-methyl-4,7-dihydroindol-2-yl)-4-(3-nitrophenyl)-2-oxobutanoate

C21H22N2O5 — CID 135000918

IUPACethyl (4R)-4-(1-methyl-4,7-dihydroindol-2-yl)-4-(3-nitrophenyl)-2-oxobutanoate
SMILESCCOC(=O)C(=O)C[C@H](c1cccc([N+](=O)[O-])c1)c1cc2c(n1C)CC=CC2
InChIInChI=1S/C21H22N2O5/c1-3-28-21(25)20(24)13-17(14-8-6-9-16(11-14)23(26)27)19-12-15-7-4-5-10-18(15)22(19)2/h4-6,8-9,11-12,17H,3,7,10,13H2,1-2H3/t17-/m1/s1
InChIKeyLNTNJPJYYZQKMP-QGZVFWFLSA-N
MW382.42 g/mol
LogP3.24
Rot. Bonds7

About ethyl (4R)-4-(1-methyl-4,7-dihydroindol-2-yl)-4-(3-nitrophenyl)-2-oxobutanoate

ethyl (4R)-4-(1-methyl-4,7-dihydroindol-2-yl)-4-(3-nitrophenyl)-2-oxobutanoate (PubChem CID 135000918) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is ethyl (4R)-4-(1-methyl-4,7-dihydroindol-2-yl)-4-(3-nitrophenyl)-2-oxobutanoate.

Molecular Properties

Compound Nameethyl (4R)-4-(1-methyl-4,7-dihydroindol-2-yl)-4-(3-nitrophenyl)-2-oxobutanoate
PubChem CID135000918
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Nameethyl (4R)-4-(1-methyl-4,7-dihydroindol-2-yl)-4-(3-nitrophenyl)-2-oxobutanoate
SMILESCCOC(=O)C(=O)C[C@H](c1cccc([N+](=O)[O-])c1)c1cc2c(n1C)CC=CC2
InChIInChI=1S/C21H22N2O5/c1-3-28-21(25)20(24)13-17(14-8-6-9-16(11-14)23(26)27)19-12-15-7-4-5-10-18(15)22(19)2/h4-6,8-9,11-12,17H,3,7,10,13H2,1-2H3/t17-/m1/s1
InChIKeyLNTNJPJYYZQKMP-QGZVFWFLSA-N
XLogP3.24
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (4R)-4-(1-methyl-4,7-dihydroindol-2-yl)-4-(3-nitrophenyl)-2-oxobutanoate?
The IUPAC name of ethyl (4R)-4-(1-methyl-4,7-dihydroindol-2-yl)-4-(3-nitrophenyl)-2-oxobutanoate (CID 135000918) is ethyl (4R)-4-(1-methyl-4,7-dihydroindol-2-yl)-4-(3-nitrophenyl)-2-oxobutanoate.
What is the SMILES notation for ethyl (4R)-4-(1-methyl-4,7-dihydroindol-2-yl)-4-(3-nitrophenyl)-2-oxobutanoate?
The canonical SMILES for ethyl (4R)-4-(1-methyl-4,7-dihydroindol-2-yl)-4-(3-nitrophenyl)-2-oxobutanoate is CCOC(=O)C(=O)C[C@H](c1cccc([N+](=O)[O-])c1)c1cc2c(n1C)CC=CC2.
What is the InChIKey of ethyl (4R)-4-(1-methyl-4,7-dihydroindol-2-yl)-4-(3-nitrophenyl)-2-oxobutanoate?
The InChIKey is LNTNJPJYYZQKMP-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-3-28-21(25)20(24)13-17(14-8-6-9-16(11-14)23(26)27)19-12-15-7-4-5-10-18(15)22(19)2/h4-6,8-9,11-12,17H,3,7,10,13H2,1-2H3/t17-/m1/s1.
What are the key properties of ethyl (4R)-4-(1-methyl-4,7-dihydroindol-2-yl)-4-(3-nitrophenyl)-2-oxobutanoate?
ethyl (4R)-4-(1-methyl-4,7-dihydroindol-2-yl)-4-(3-nitrophenyl)-2-oxobutanoate has a molecular weight of 382.42 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-(1-methyl-4,7-dihydroindol-2-yl)-4-(3-nitrophenyl)-2-oxobutanoate is sourced from PubChem (CID 135000918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).