2-[2-methyl-1-[4-(3-methylbutoxy)benzoyl]indol-4-yl]oxyacetic acid

C23H25NO5 — CID 20729600

IUPAC2-[2-methyl-1-[4-(3-methylbutoxy)benzoyl]indol-4-yl]oxyacetic acid
SMILESCc1cc2c(OCC(=O)O)cccc2n1C(=O)c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C23H25NO5/c1-15(2)11-12-28-18-9-7-17(8-10-18)23(27)24-16(3)13-19-20(24)5-4-6-21(19)29-14-22(25)26/h4-10,13,15H,11-12,14H2,1-3H3,(H,25,26)
InChIKeyVXPYAJGFCAHTNH-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.53
Rot. Bonds8

About 2-[2-methyl-1-[4-(3-methylbutoxy)benzoyl]indol-4-yl]oxyacetic acid

2-[2-methyl-1-[4-(3-methylbutoxy)benzoyl]indol-4-yl]oxyacetic acid (PubChem CID 20729600) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[2-methyl-1-[4-(3-methylbutoxy)benzoyl]indol-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[2-methyl-1-[4-(3-methylbutoxy)benzoyl]indol-4-yl]oxyacetic acid
PubChem CID20729600
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name2-[2-methyl-1-[4-(3-methylbutoxy)benzoyl]indol-4-yl]oxyacetic acid
SMILESCc1cc2c(OCC(=O)O)cccc2n1C(=O)c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C23H25NO5/c1-15(2)11-12-28-18-9-7-17(8-10-18)23(27)24-16(3)13-19-20(24)5-4-6-21(19)29-14-22(25)26/h4-10,13,15H,11-12,14H2,1-3H3,(H,25,26)
InChIKeyVXPYAJGFCAHTNH-UHFFFAOYSA-N
XLogP4.53
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[4-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid
CID 10297072
(4-ethyl-2-methylindol-1-yl)-[4-(2-pyridin-3-ylethoxy)phenyl]methanone
CID 142084528
(2,6-dimethylphenyl) 4-(3-methylbutoxy)benzoate
CID 23011778
2-[1-[4-[[(2S)-4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid
CID 10116922
2-[2-methyl-1-[(4-phenylmethoxy-3-propan-2-ylphenyl)methyl]indol-4-yl]oxyacetic acid
CID 68910046
N'-[2-(2-ethoxyphenoxy)acetyl]-4-(3-methylbutoxy)benzohydrazide
CID 55334035
4-hydroxy-1-[4-(3-methylbutoxy)benzoyl]piperidine-4-carboxylic acid
CID 119251458
2-[1-[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]benzoyl]-2-methylindol-4-yl]acetic acid
CID 22939064
4-(4-methylpentoxy)benzoic acid
CID 22645282
2-(4-acetylphenoxy)acetic acid;butane;1-butoxy-4-methylbenzene;2-methylhexane
CID 142884779
4-ethoxy-N-[3-(3-methylbutoxy)phenyl]benzamide
CID 17097294
N'-[4-(3-methylbutoxy)benzoyl]-2-propan-2-yloxybenzohydrazide
CID 17045712

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-1-[4-(3-methylbutoxy)benzoyl]indol-4-yl]oxyacetic acid?
The IUPAC name of 2-[2-methyl-1-[4-(3-methylbutoxy)benzoyl]indol-4-yl]oxyacetic acid (CID 20729600) is 2-[2-methyl-1-[4-(3-methylbutoxy)benzoyl]indol-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[2-methyl-1-[4-(3-methylbutoxy)benzoyl]indol-4-yl]oxyacetic acid?
The canonical SMILES for 2-[2-methyl-1-[4-(3-methylbutoxy)benzoyl]indol-4-yl]oxyacetic acid is Cc1cc2c(OCC(=O)O)cccc2n1C(=O)c1ccc(OCCC(C)C)cc1.
What is the InChIKey of 2-[2-methyl-1-[4-(3-methylbutoxy)benzoyl]indol-4-yl]oxyacetic acid?
The InChIKey is VXPYAJGFCAHTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-15(2)11-12-28-18-9-7-17(8-10-18)23(27)24-16(3)13-19-20(24)5-4-6-21(19)29-14-22(25)26/h4-10,13,15H,11-12,14H2,1-3H3,(H,25,26).
What are the key properties of 2-[2-methyl-1-[4-(3-methylbutoxy)benzoyl]indol-4-yl]oxyacetic acid?
2-[2-methyl-1-[4-(3-methylbutoxy)benzoyl]indol-4-yl]oxyacetic acid has a molecular weight of 395.46 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-1-[4-(3-methylbutoxy)benzoyl]indol-4-yl]oxyacetic acid is sourced from PubChem (CID 20729600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).