5-fluoro-1-(3-phenylmethoxypropyl)indole-3-carboxylic acid

C19H18FNO3 — CID 18385090

IUPAC5-fluoro-1-(3-phenylmethoxypropyl)indole-3-carboxylic acid
SMILESO=C(O)c1cn(CCCOCc2ccccc2)c2ccc(F)cc12
InChIInChI=1S/C19H18FNO3/c20-15-7-8-18-16(11-15)17(19(22)23)12-21(18)9-4-10-24-13-14-5-2-1-3-6-14/h1-3,5-8,11-12H,4,9-10,13H2,(H,22,23)
InChIKeyBOLRDFYOCRQUPN-UHFFFAOYSA-N
MW327.36 g/mol
LogP4.09
Rot. Bonds7

About 5-fluoro-1-(3-phenylmethoxypropyl)indole-3-carboxylic acid

5-fluoro-1-(3-phenylmethoxypropyl)indole-3-carboxylic acid (PubChem CID 18385090) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is 5-fluoro-1-(3-phenylmethoxypropyl)indole-3-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-1-(3-phenylmethoxypropyl)indole-3-carboxylic acid
PubChem CID18385090
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Name5-fluoro-1-(3-phenylmethoxypropyl)indole-3-carboxylic acid
SMILESO=C(O)c1cn(CCCOCc2ccccc2)c2ccc(F)cc12
InChIInChI=1S/C19H18FNO3/c20-15-7-8-18-16(11-15)17(19(22)23)12-21(18)9-4-10-24-13-14-5-2-1-3-6-14/h1-3,5-8,11-12H,4,9-10,13H2,(H,22,23)
InChIKeyBOLRDFYOCRQUPN-UHFFFAOYSA-N
XLogP4.09
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Indole-3-Carboxylic Acid
CID 69867
Tropisetron
CID 656665
(1-(2-((Methylsulfonyl)amino)ethyl)-4-piperidinyl)methyl 1-methyl-1H-indole-3-carboxylate
CID 119376
Methyl indole-3-carboxylate
CID 589098
SB 203186
CID 3272300
9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
CID 10017976
8-Methyl-8-azabicyclo(3.2.1)octan-3-yl 1H-indole-3-carboxylate
CID 5595
Methyl 1-(benzenesulfonyl)-1H-indole-3-carboxylate
CID 3829008
1-benzyl-1H-indole-3-carboxylic acid
CID 33671
1-Piperidinylethyl-1H-indole-3-carboxylate hydrochloride
CID 9926639
2-[1-(4-fluorobenzyl)-1H-indol-3-yl]acetic acid
CID 2774436
Methyl 1-methyl-1H-indole-3-carboxylate
CID 842006

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-(3-phenylmethoxypropyl)indole-3-carboxylic acid?
The IUPAC name of 5-fluoro-1-(3-phenylmethoxypropyl)indole-3-carboxylic acid (CID 18385090) is 5-fluoro-1-(3-phenylmethoxypropyl)indole-3-carboxylic acid.
What is the SMILES notation for 5-fluoro-1-(3-phenylmethoxypropyl)indole-3-carboxylic acid?
The canonical SMILES for 5-fluoro-1-(3-phenylmethoxypropyl)indole-3-carboxylic acid is O=C(O)c1cn(CCCOCc2ccccc2)c2ccc(F)cc12.
What is the InChIKey of 5-fluoro-1-(3-phenylmethoxypropyl)indole-3-carboxylic acid?
The InChIKey is BOLRDFYOCRQUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO3/c20-15-7-8-18-16(11-15)17(19(22)23)12-21(18)9-4-10-24-13-14-5-2-1-3-6-14/h1-3,5-8,11-12H,4,9-10,13H2,(H,22,23).
What are the key properties of 5-fluoro-1-(3-phenylmethoxypropyl)indole-3-carboxylic acid?
5-fluoro-1-(3-phenylmethoxypropyl)indole-3-carboxylic acid has a molecular weight of 327.36 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(3-phenylmethoxypropyl)indole-3-carboxylic acid is sourced from PubChem (CID 18385090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).