2-[4-[(3-cyclopropyl-1H-indol-5-yl)oxy]-3,5-dimethylphenoxy]acetic acid

C21H21NO4 — CID 22669507

IUPAC2-[4-[(3-cyclopropyl-1H-indol-5-yl)oxy]-3,5-dimethylphenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)cc(C)c1Oc1ccc2[nH]cc(C3CC3)c2c1
InChIInChI=1S/C21H21NO4/c1-12-7-16(25-11-20(23)24)8-13(2)21(12)26-15-5-6-19-17(9-15)18(10-22-19)14-3-4-14/h5-10,14,22H,3-4,11H2,1-2H3,(H,23,24)
InChIKeyBLXLRUZGWKFBTP-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.92
Rot. Bonds6

About 2-[4-[(3-cyclopropyl-1H-indol-5-yl)oxy]-3,5-dimethylphenoxy]acetic acid

2-[4-[(3-cyclopropyl-1H-indol-5-yl)oxy]-3,5-dimethylphenoxy]acetic acid (PubChem CID 22669507) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-[4-[(3-cyclopropyl-1H-indol-5-yl)oxy]-3,5-dimethylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-cyclopropyl-1H-indol-5-yl)oxy]-3,5-dimethylphenoxy]acetic acid
PubChem CID22669507
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name2-[4-[(3-cyclopropyl-1H-indol-5-yl)oxy]-3,5-dimethylphenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)cc(C)c1Oc1ccc2[nH]cc(C3CC3)c2c1
InChIInChI=1S/C21H21NO4/c1-12-7-16(25-11-20(23)24)8-13(2)21(12)26-15-5-6-19-17(9-15)18(10-22-19)14-3-4-14/h5-10,14,22H,3-4,11H2,1-2H3,(H,23,24)
InChIKeyBLXLRUZGWKFBTP-UHFFFAOYSA-N
XLogP4.92
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(Benzyloxy)tryptamine
CID 89576
5-Benzyloxyindole
CID 14624
N,N-Dimethyl-5-(phenylmethoxy)-1H-indole-3-methanamine
CID 73814
N-Acetyl-5-benzyloxytryptamine
CID 563605
5-Acetoxy-N,N-dimethyltryptamine
CID 15480709
5-(Nonyloxy)tryptamine
CID 1797
5-Benzyloxy-3-(2-hydroxyethyl)indole
CID 744849
5-Propoxytryptamine
CID 10751317
5-Benzyloxyindole-3-acetic acid
CID 96340
5-Methoxy DMT oxalate
CID 9944443
5-Heat
CID 10849065
2-[(1S)-5-[3-(1H-indol-5-yloxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24776387

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-cyclopropyl-1H-indol-5-yl)oxy]-3,5-dimethylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(3-cyclopropyl-1H-indol-5-yl)oxy]-3,5-dimethylphenoxy]acetic acid (CID 22669507) is 2-[4-[(3-cyclopropyl-1H-indol-5-yl)oxy]-3,5-dimethylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(3-cyclopropyl-1H-indol-5-yl)oxy]-3,5-dimethylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(3-cyclopropyl-1H-indol-5-yl)oxy]-3,5-dimethylphenoxy]acetic acid is Cc1cc(OCC(=O)O)cc(C)c1Oc1ccc2[nH]cc(C3CC3)c2c1.
What is the InChIKey of 2-[4-[(3-cyclopropyl-1H-indol-5-yl)oxy]-3,5-dimethylphenoxy]acetic acid?
The InChIKey is BLXLRUZGWKFBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-12-7-16(25-11-20(23)24)8-13(2)21(12)26-15-5-6-19-17(9-15)18(10-22-19)14-3-4-14/h5-10,14,22H,3-4,11H2,1-2H3,(H,23,24).
What are the key properties of 2-[4-[(3-cyclopropyl-1H-indol-5-yl)oxy]-3,5-dimethylphenoxy]acetic acid?
2-[4-[(3-cyclopropyl-1H-indol-5-yl)oxy]-3,5-dimethylphenoxy]acetic acid has a molecular weight of 351.40 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-cyclopropyl-1H-indol-5-yl)oxy]-3,5-dimethylphenoxy]acetic acid is sourced from PubChem (CID 22669507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).