ethyl 4-[3-[(3-nitrophenyl)methyl]indol-1-yl]butanoate

C21H22N2O4 — CID 19024737

IUPACethyl 4-[3-[(3-nitrophenyl)methyl]indol-1-yl]butanoate
SMILESCCOC(=O)CCCn1cc(Cc2cccc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C21H22N2O4/c1-2-27-21(24)11-6-12-22-15-17(19-9-3-4-10-20(19)22)13-16-7-5-8-18(14-16)23(25)26/h3-5,7-10,14-15H,2,6,11-13H2,1H3
InChIKeyDTWAEBRNNCBLND-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.48
Rot. Bonds8

About ethyl 4-[3-[(3-nitrophenyl)methyl]indol-1-yl]butanoate

ethyl 4-[3-[(3-nitrophenyl)methyl]indol-1-yl]butanoate (PubChem CID 19024737) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is ethyl 4-[3-[(3-nitrophenyl)methyl]indol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-[(3-nitrophenyl)methyl]indol-1-yl]butanoate
PubChem CID19024737
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Nameethyl 4-[3-[(3-nitrophenyl)methyl]indol-1-yl]butanoate
SMILESCCOC(=O)CCCn1cc(Cc2cccc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C21H22N2O4/c1-2-27-21(24)11-6-12-22-15-17(19-9-3-4-10-20(19)22)13-16-7-5-8-18(14-16)23(25)26/h3-5,7-10,14-15H,2,6,11-13H2,1H3
InChIKeyDTWAEBRNNCBLND-UHFFFAOYSA-N
XLogP4.48
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.48
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 ethyl 4-[3-[(3-nitrophenyl)methyl]indol-1-yl]butanoate?
The IUPAC name of ethyl 4-[3-[(3-nitrophenyl)methyl]indol-1-yl]butanoate (CID 19024737) is ethyl 4-[3-[(3-nitrophenyl)methyl]indol-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[3-[(3-nitrophenyl)methyl]indol-1-yl]butanoate?
The canonical SMILES for ethyl 4-[3-[(3-nitrophenyl)methyl]indol-1-yl]butanoate is CCOC(=O)CCCn1cc(Cc2cccc([N+](=O)[O-])c2)c2ccccc21.
What is the InChIKey of ethyl 4-[3-[(3-nitrophenyl)methyl]indol-1-yl]butanoate?
The InChIKey is DTWAEBRNNCBLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-2-27-21(24)11-6-12-22-15-17(19-9-3-4-10-20(19)22)13-16-7-5-8-18(14-16)23(25)26/h3-5,7-10,14-15H,2,6,11-13H2,1H3.
What are the key properties of ethyl 4-[3-[(3-nitrophenyl)methyl]indol-1-yl]butanoate?
ethyl 4-[3-[(3-nitrophenyl)methyl]indol-1-yl]butanoate has a molecular weight of 366.42 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(3-nitrophenyl)methyl]indol-1-yl]butanoate is sourced from PubChem (CID 19024737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).