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

C24H26N2O5 — CID 68826720

IUPAC3-[4-(cyclopentylmethoxy)-3-(1-methylindol-5-yl)-5-nitrophenyl]propanoic acid
SMILESCn1ccc2cc(-c3cc(CCC(=O)O)cc([N+](=O)[O-])c3OCC3CCCC3)ccc21
InChIInChI=1S/C24H26N2O5/c1-25-11-10-19-14-18(7-8-21(19)25)20-12-17(6-9-23(27)28)13-22(26(29)30)24(20)31-15-16-4-2-3-5-16/h7-8,10-14,16H,2-6,9,15H2,1H3,(H,27,28)
InChIKeyGFHCUQFDNLWSFQ-UHFFFAOYSA-N
MW422.48 g/mol
LogP5.34
Rot. Bonds8

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

3-[4-(cyclopentylmethoxy)-3-(1-methylindol-5-yl)-5-nitrophenyl]propanoic acid (PubChem CID 68826720) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is 3-[4-(cyclopentylmethoxy)-3-(1-methylindol-5-yl)-5-nitrophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(cyclopentylmethoxy)-3-(1-methylindol-5-yl)-5-nitrophenyl]propanoic acid
PubChem CID68826720
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name3-[4-(cyclopentylmethoxy)-3-(1-methylindol-5-yl)-5-nitrophenyl]propanoic acid
SMILESCn1ccc2cc(-c3cc(CCC(=O)O)cc([N+](=O)[O-])c3OCC3CCCC3)ccc21
InChIInChI=1S/C24H26N2O5/c1-25-11-10-19-14-18(7-8-21(19)25)20-12-17(6-9-23(27)28)13-22(26(29)30)24(20)31-15-16-4-2-3-5-16/h7-8,10-14,16H,2-6,9,15H2,1H3,(H,27,28)
InChIKeyGFHCUQFDNLWSFQ-UHFFFAOYSA-N
XLogP5.34
TPSA94.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 55.34
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

2-[(1S)-5-{3-[(1-methyl-4-propyl-1H-indol-5-yl)oxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24776391
3-[3-(2-Phenylethyl)-1-(4-propoxyphenyl)indol-5-yl]propanoic acid
CID 59317841
[1-(2-Methoxy-5-Nitrobenzyl)-1h-Indol-3-Yl]acetic Acid
CID 73010400
2-Nitro-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propionic acid ethyl ester
CID 54765598
3-[4-Cyclohexyloxy-3-(1-ethylindol-5-yl)-5-fluorophenyl]propanoic acid
CID 22558710
3-[3-amino-5-(1H-indol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 22558744
3-[4-Cyclopentyloxy-3-(1-ethylindol-5-yl)-5-fluorophenyl]propanoic acid
CID 22558752
3-[3-(1-Methylindol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 22558790
methyl 3-[3-(1H-indol-5-yl)-5-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate
CID 22558868
3-[3-(1-Ethylindol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 22558889
3-[4-[(4-Fluorophenyl)methoxy]-3-(1-methylindol-5-yl)phenyl]propanoic acid
CID 22559125
3-[4-Cyclohexyloxy-3-fluoro-5-(1-methylindol-5-yl)phenyl]propanoic acid
CID 22559158

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopentylmethoxy)-3-(1-methylindol-5-yl)-5-nitrophenyl]propanoic acid?
The IUPAC name of 3-[4-(cyclopentylmethoxy)-3-(1-methylindol-5-yl)-5-nitrophenyl]propanoic acid (CID 68826720) is 3-[4-(cyclopentylmethoxy)-3-(1-methylindol-5-yl)-5-nitrophenyl]propanoic acid.
What is the SMILES notation for 3-[4-(cyclopentylmethoxy)-3-(1-methylindol-5-yl)-5-nitrophenyl]propanoic acid?
The canonical SMILES for 3-[4-(cyclopentylmethoxy)-3-(1-methylindol-5-yl)-5-nitrophenyl]propanoic acid is Cn1ccc2cc(-c3cc(CCC(=O)O)cc([N+](=O)[O-])c3OCC3CCCC3)ccc21.
What is the InChIKey of 3-[4-(cyclopentylmethoxy)-3-(1-methylindol-5-yl)-5-nitrophenyl]propanoic acid?
The InChIKey is GFHCUQFDNLWSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-25-11-10-19-14-18(7-8-21(19)25)20-12-17(6-9-23(27)28)13-22(26(29)30)24(20)31-15-16-4-2-3-5-16/h7-8,10-14,16H,2-6,9,15H2,1H3,(H,27,28).
What are the key properties of 3-[4-(cyclopentylmethoxy)-3-(1-methylindol-5-yl)-5-nitrophenyl]propanoic acid?
3-[4-(cyclopentylmethoxy)-3-(1-methylindol-5-yl)-5-nitrophenyl]propanoic acid has a molecular weight of 422.48 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopentylmethoxy)-3-(1-methylindol-5-yl)-5-nitrophenyl]propanoic acid is sourced from PubChem (CID 68826720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).