3-[4-cyclopentyloxy-3-(1-methylindol-5-yl)-5-nitrophenyl]propanoic acid

C23H24N2O5 — CID 68828274

IUPAC3-[4-cyclopentyloxy-3-(1-methylindol-5-yl)-5-nitrophenyl]propanoic acid
SMILESCn1ccc2cc(-c3cc(CCC(=O)O)cc([N+](=O)[O-])c3OC3CCCC3)ccc21
InChIInChI=1S/C23H24N2O5/c1-24-11-10-17-14-16(7-8-20(17)24)19-12-15(6-9-22(26)27)13-21(25(28)29)23(19)30-18-4-2-3-5-18/h7-8,10-14,18H,2-6,9H2,1H3,(H,26,27)
InChIKeyOPBFKBRLFMLJFO-UHFFFAOYSA-N
MW408.45 g/mol
LogP5.09
Rot. Bonds7

About 3-[4-cyclopentyloxy-3-(1-methylindol-5-yl)-5-nitrophenyl]propanoic acid

3-[4-cyclopentyloxy-3-(1-methylindol-5-yl)-5-nitrophenyl]propanoic acid (PubChem CID 68828274) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 3-[4-cyclopentyloxy-3-(1-methylindol-5-yl)-5-nitrophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-cyclopentyloxy-3-(1-methylindol-5-yl)-5-nitrophenyl]propanoic acid
PubChem CID68828274
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name3-[4-cyclopentyloxy-3-(1-methylindol-5-yl)-5-nitrophenyl]propanoic acid
SMILESCn1ccc2cc(-c3cc(CCC(=O)O)cc([N+](=O)[O-])c3OC3CCCC3)ccc21
InChIInChI=1S/C23H24N2O5/c1-24-11-10-17-14-16(7-8-20(17)24)19-12-15(6-9-22(26)27)13-21(25(28)29)23(19)30-18-4-2-3-5-18/h7-8,10-14,18H,2-6,9H2,1H3,(H,26,27)
InChIKeyOPBFKBRLFMLJFO-UHFFFAOYSA-N
XLogP5.09
TPSA94.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.45
LogP ≤ 55.09
H-Bond Donors ≤ 51
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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Related Compounds

3-[4-(cyclopentylmethoxy)-3-(1-methylindol-5-yl)-5-nitrophenyl]propanoic acid
CID 68826720
methyl 3-[4-cyclopentyloxy-3-(1-ethylindol-5-yl)-5-nitrophenyl]propanoate
CID 22558946
3-[3-amino-4-cyclohexyloxy-5-(1-ethylindol-5-yl)phenyl]propanoic acid
CID 22559279
methyl 3-[3-(1-methylindol-5-yl)-5-nitro-4-(1-phenylethoxy)phenyl]propanoate
CID 22558813
3-[3-amino-4-cyclohexyloxy-5-(1-methylindazol-5-yl)phenyl]propanoic acid
CID 22558881
3-[4-cyclopentyloxy-3-(1-methylindol-5-yl)phenyl]-2-methylpropanoic acid
CID 68828892
3-[4-cycloheptyloxy-3-(1-methylindazol-5-yl)phenyl]propanoic acid
CID 22559270
methyl 3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoate
CID 22558933
5-(2-cyclohexyloxy-3-fluorophenyl)-1-methylindole
CID 141077971
3-[3-naphthalen-2-yl-5-nitro-4-(3-phenylpropoxy)phenyl]propanoic acid
CID 68826828
methyl 3-[4-cyclopentyloxy-3-methyl-5-(1-methylindazol-5-yl)phenyl]propanoate
CID 68745059
methyl 3-[3-bromo-4-cyclopentyloxy-5-(1-methylindazol-5-yl)phenyl]propanoate
CID 68744547

Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclopentyloxy-3-(1-methylindol-5-yl)-5-nitrophenyl]propanoic acid?
The IUPAC name of 3-[4-cyclopentyloxy-3-(1-methylindol-5-yl)-5-nitrophenyl]propanoic acid (CID 68828274) is 3-[4-cyclopentyloxy-3-(1-methylindol-5-yl)-5-nitrophenyl]propanoic acid.
What is the SMILES notation for 3-[4-cyclopentyloxy-3-(1-methylindol-5-yl)-5-nitrophenyl]propanoic acid?
The canonical SMILES for 3-[4-cyclopentyloxy-3-(1-methylindol-5-yl)-5-nitrophenyl]propanoic acid is Cn1ccc2cc(-c3cc(CCC(=O)O)cc([N+](=O)[O-])c3OC3CCCC3)ccc21.
What is the InChIKey of 3-[4-cyclopentyloxy-3-(1-methylindol-5-yl)-5-nitrophenyl]propanoic acid?
The InChIKey is OPBFKBRLFMLJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-24-11-10-17-14-16(7-8-20(17)24)19-12-15(6-9-22(26)27)13-21(25(28)29)23(19)30-18-4-2-3-5-18/h7-8,10-14,18H,2-6,9H2,1H3,(H,26,27).
What are the key properties of 3-[4-cyclopentyloxy-3-(1-methylindol-5-yl)-5-nitrophenyl]propanoic acid?
3-[4-cyclopentyloxy-3-(1-methylindol-5-yl)-5-nitrophenyl]propanoic acid has a molecular weight of 408.45 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyclopentyloxy-3-(1-methylindol-5-yl)-5-nitrophenyl]propanoic acid is sourced from PubChem (CID 68828274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).