methyl 3-[4-cyclopentyloxy-3-(1-ethylindol-5-yl)-5-nitrophenyl]propanoate

C25H28N2O5 — CID 22558946

IUPACmethyl 3-[4-cyclopentyloxy-3-(1-ethylindol-5-yl)-5-nitrophenyl]propanoate
SMILESCCn1ccc2cc(-c3cc(CCC(=O)OC)cc([N+](=O)[O-])c3OC3CCCC3)ccc21
InChIInChI=1S/C25H28N2O5/c1-3-26-13-12-19-16-18(9-10-22(19)26)21-14-17(8-11-24(28)31-2)15-23(27(29)30)25(21)32-20-6-4-5-7-20/h9-10,12-16,20H,3-8,11H2,1-2H3
InChIKeyIZKBACZNWOEQOA-UHFFFAOYSA-N
MW436.51 g/mol
LogP5.66
Rot. Bonds8

About methyl 3-[4-cyclopentyloxy-3-(1-ethylindol-5-yl)-5-nitrophenyl]propanoate

methyl 3-[4-cyclopentyloxy-3-(1-ethylindol-5-yl)-5-nitrophenyl]propanoate (PubChem CID 22558946) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is methyl 3-[4-cyclopentyloxy-3-(1-ethylindol-5-yl)-5-nitrophenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-cyclopentyloxy-3-(1-ethylindol-5-yl)-5-nitrophenyl]propanoate
PubChem CID22558946
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Namemethyl 3-[4-cyclopentyloxy-3-(1-ethylindol-5-yl)-5-nitrophenyl]propanoate
SMILESCCn1ccc2cc(-c3cc(CCC(=O)OC)cc([N+](=O)[O-])c3OC3CCCC3)ccc21
InChIInChI=1S/C25H28N2O5/c1-3-26-13-12-19-16-18(9-10-22(19)26)21-14-17(8-11-24(28)31-2)15-23(27(29)30)25(21)32-20-6-4-5-7-20/h9-10,12-16,20H,3-8,11H2,1-2H3
InChIKeyIZKBACZNWOEQOA-UHFFFAOYSA-N
XLogP5.66
TPSA83.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

3-[4-cyclopentyloxy-3-(1-methylindol-5-yl)-5-nitrophenyl]propanoic acid
CID 68828274
3-[3-amino-4-cyclohexyloxy-5-(1-ethylindol-5-yl)phenyl]propanoic acid
CID 22559279
methyl 3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoate
CID 22558933
methyl 3-[4-cyclopentyloxy-3-methyl-5-(1-methylindazol-5-yl)phenyl]propanoate
CID 68745059
methyl 3-[3-(1-methylindol-5-yl)-5-nitro-4-(1-phenylethoxy)phenyl]propanoate
CID 22558813
3-[4-(cyclopentylmethoxy)-3-(1-methylindol-5-yl)-5-nitrophenyl]propanoic acid
CID 68826720
methyl 3-[3-bromo-4-cyclopentyloxy-5-(1-methylindazol-5-yl)phenyl]propanoate
CID 68744547
methyl 3-[4-[2-(4-methylphenyl)ethoxy]-3-naphthalen-2-yl-5-nitrophenyl]propanoate
CID 22558791
methyl 4-(4-butoxy-3-nitro-5-phenylphenyl)butanoate
CID 22616629
3-[3-amino-4-cyclohexyloxy-5-(1-methylindazol-5-yl)phenyl]propanoic acid
CID 22558881
2-methyl-3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoic acid
CID 68825636
methyl 3-(4-acetamido-3-nitrophenyl)propanoate
CID 69217638

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-cyclopentyloxy-3-(1-ethylindol-5-yl)-5-nitrophenyl]propanoate?
The IUPAC name of methyl 3-[4-cyclopentyloxy-3-(1-ethylindol-5-yl)-5-nitrophenyl]propanoate (CID 22558946) is methyl 3-[4-cyclopentyloxy-3-(1-ethylindol-5-yl)-5-nitrophenyl]propanoate.
What is the SMILES notation for methyl 3-[4-cyclopentyloxy-3-(1-ethylindol-5-yl)-5-nitrophenyl]propanoate?
The canonical SMILES for methyl 3-[4-cyclopentyloxy-3-(1-ethylindol-5-yl)-5-nitrophenyl]propanoate is CCn1ccc2cc(-c3cc(CCC(=O)OC)cc([N+](=O)[O-])c3OC3CCCC3)ccc21.
What is the InChIKey of methyl 3-[4-cyclopentyloxy-3-(1-ethylindol-5-yl)-5-nitrophenyl]propanoate?
The InChIKey is IZKBACZNWOEQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-3-26-13-12-19-16-18(9-10-22(19)26)21-14-17(8-11-24(28)31-2)15-23(27(29)30)25(21)32-20-6-4-5-7-20/h9-10,12-16,20H,3-8,11H2,1-2H3.
What are the key properties of methyl 3-[4-cyclopentyloxy-3-(1-ethylindol-5-yl)-5-nitrophenyl]propanoate?
methyl 3-[4-cyclopentyloxy-3-(1-ethylindol-5-yl)-5-nitrophenyl]propanoate has a molecular weight of 436.51 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-cyclopentyloxy-3-(1-ethylindol-5-yl)-5-nitrophenyl]propanoate is sourced from PubChem (CID 22558946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).