ethane;5-fluoro-1-(4-methoxybutyl)-3-phenylmethoxyindole-2-carboxylic acid

C23H28FNO4 — CID 143750240

IUPACethane;5-fluoro-1-(4-methoxybutyl)-3-phenylmethoxyindole-2-carboxylic acid
SMILESCC.COCCCCn1c(C(=O)O)c(OCc2ccccc2)c2cc(F)ccc21
InChIInChI=1S/C21H22FNO4.C2H6/c1-26-12-6-5-11-23-18-10-9-16(22)13-17(18)20(19(23)21(24)25)27-14-15-7-3-2-4-8-15;1-2/h2-4,7-10,13H,5-6,11-12,14H2,1H3,(H,24,25);1-2H3
InChIKeyRJSXYZAPAVIKKA-UHFFFAOYSA-N
MW401.48 g/mol
LogP5.51
Rot. Bonds9

About ethane;5-fluoro-1-(4-methoxybutyl)-3-phenylmethoxyindole-2-carboxylic acid

ethane;5-fluoro-1-(4-methoxybutyl)-3-phenylmethoxyindole-2-carboxylic acid (PubChem CID 143750240) has the molecular formula C23H28FNO4 and a molecular weight of 401.48 g/mol. Its IUPAC name is ethane;5-fluoro-1-(4-methoxybutyl)-3-phenylmethoxyindole-2-carboxylic acid.

Molecular Properties

Compound Nameethane;5-fluoro-1-(4-methoxybutyl)-3-phenylmethoxyindole-2-carboxylic acid
PubChem CID143750240
Molecular FormulaC23H28FNO4
Molecular Weight401.48 g/mol
Exact Mass401.20
IUPAC Nameethane;5-fluoro-1-(4-methoxybutyl)-3-phenylmethoxyindole-2-carboxylic acid
SMILESCC.COCCCCn1c(C(=O)O)c(OCc2ccccc2)c2cc(F)ccc21
InChIInChI=1S/C21H22FNO4.C2H6/c1-26-12-6-5-11-23-18-10-9-16(22)13-17(18)20(19(23)21(24)25)27-14-15-7-3-2-4-8-15;1-2/h2-4,7-10,13H,5-6,11-12,14H2,1H3,(H,24,25);1-2H3
InChIKeyRJSXYZAPAVIKKA-UHFFFAOYSA-N
XLogP5.51
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.48
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-1-(3-phenylmethoxypropyl)indole-3-carboxylic acid
CID 18385090
1-(4-methoxybutyl)-3-phenylmethoxy-N-[(3R)-piperidin-3-yl]-N-propan-2-ylindole-2-carboxamide;hydrochloride
CID 25176175
1-butyl-2-chloro-5-fluoroindole-3-carboxylic acid
CID 82268795
1-benzyl-6-methyl-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid
CID 66941625
7-methoxy-3-octoxy-1-octyl-4-phenylmethoxyquinolin-2-one
CID 139717005
3-butoxy-7-hydroxy-1-octyl-4-phenylmethoxyquinolin-2-one
CID 139718046
1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[3-(trifluoromethoxy)anilino]indole-2-carboxylic acid
CID 67316609
2,3,5-trifluoro-4-phenylmethoxybenzoic acid
CID 163233773
2-(hydroxymethyl)-6-methyl-1-octyl-3-phenylmethoxypyridin-4-one
CID 156776486
2-(3-benzylsulfanyl-5-fluoro-2-methylindol-1-yl)acetic acid
CID 69457532
5-fluoro-1-(4-methoxybutyl)indole-3-sulfonamide
CID 113437296
[1-(11-methoxyundecyl)-2-methylindol-3-yl]-phenylmethanone
CID 70528535

Frequently Asked Questions

What is the IUPAC name of ethane;5-fluoro-1-(4-methoxybutyl)-3-phenylmethoxyindole-2-carboxylic acid?
The IUPAC name of ethane;5-fluoro-1-(4-methoxybutyl)-3-phenylmethoxyindole-2-carboxylic acid (CID 143750240) is ethane;5-fluoro-1-(4-methoxybutyl)-3-phenylmethoxyindole-2-carboxylic acid.
What is the SMILES notation for ethane;5-fluoro-1-(4-methoxybutyl)-3-phenylmethoxyindole-2-carboxylic acid?
The canonical SMILES for ethane;5-fluoro-1-(4-methoxybutyl)-3-phenylmethoxyindole-2-carboxylic acid is CC.COCCCCn1c(C(=O)O)c(OCc2ccccc2)c2cc(F)ccc21.
What is the InChIKey of ethane;5-fluoro-1-(4-methoxybutyl)-3-phenylmethoxyindole-2-carboxylic acid?
The InChIKey is RJSXYZAPAVIKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO4.C2H6/c1-26-12-6-5-11-23-18-10-9-16(22)13-17(18)20(19(23)21(24)25)27-14-15-7-3-2-4-8-15;1-2/h2-4,7-10,13H,5-6,11-12,14H2,1H3,(H,24,25);1-2H3.
What are the key properties of ethane;5-fluoro-1-(4-methoxybutyl)-3-phenylmethoxyindole-2-carboxylic acid?
ethane;5-fluoro-1-(4-methoxybutyl)-3-phenylmethoxyindole-2-carboxylic acid has a molecular weight of 401.48 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-fluoro-1-(4-methoxybutyl)-3-phenylmethoxyindole-2-carboxylic acid is sourced from PubChem (CID 143750240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).