(1-benzyl-5-nitroindol-3-yl)methyl 4-methylbenzoate

C24H20N2O4 — CID 2727943

IUPAC(1-benzyl-5-nitroindol-3-yl)methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C24H20N2O4/c1-17-7-9-19(10-8-17)24(27)30-16-20-15-25(14-18-5-3-2-4-6-18)23-12-11-21(26(28)29)13-22(20)23/h2-13,15H,14,16H2,1H3
InChIKeyVBCIPGULVQLTGB-UHFFFAOYSA-N
MW400.43 g/mol
LogP5.26
Rot. Bonds6

About (1-benzyl-5-nitroindol-3-yl)methyl 4-methylbenzoate

(1-benzyl-5-nitroindol-3-yl)methyl 4-methylbenzoate (PubChem CID 2727943) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is (1-benzyl-5-nitroindol-3-yl)methyl 4-methylbenzoate.

Molecular Properties

Compound Name(1-benzyl-5-nitroindol-3-yl)methyl 4-methylbenzoate
PubChem CID2727943
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name(1-benzyl-5-nitroindol-3-yl)methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C24H20N2O4/c1-17-7-9-19(10-8-17)24(27)30-16-20-15-25(14-18-5-3-2-4-6-18)23-12-11-21(26(28)29)13-22(20)23/h2-13,15H,14,16H2,1H3
InChIKeyVBCIPGULVQLTGB-UHFFFAOYSA-N
XLogP5.26
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.43
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (1-benzyl-5-nitroindol-3-yl)methyl 4-methylbenzoate?
The IUPAC name of (1-benzyl-5-nitroindol-3-yl)methyl 4-methylbenzoate (CID 2727943) is (1-benzyl-5-nitroindol-3-yl)methyl 4-methylbenzoate.
What is the SMILES notation for (1-benzyl-5-nitroindol-3-yl)methyl 4-methylbenzoate?
The canonical SMILES for (1-benzyl-5-nitroindol-3-yl)methyl 4-methylbenzoate is Cc1ccc(C(=O)OCc2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)cc1.
What is the InChIKey of (1-benzyl-5-nitroindol-3-yl)methyl 4-methylbenzoate?
The InChIKey is VBCIPGULVQLTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4/c1-17-7-9-19(10-8-17)24(27)30-16-20-15-25(14-18-5-3-2-4-6-18)23-12-11-21(26(28)29)13-22(20)23/h2-13,15H,14,16H2,1H3.
What are the key properties of (1-benzyl-5-nitroindol-3-yl)methyl 4-methylbenzoate?
(1-benzyl-5-nitroindol-3-yl)methyl 4-methylbenzoate has a molecular weight of 400.43 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-5-nitroindol-3-yl)methyl 4-methylbenzoate is sourced from PubChem (CID 2727943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).