2-[1-[4-(1,3-benzodioxol-2-ylmethoxy)benzoyl]-2-methylindol-3-yl]acetic acid

C26H21NO6 — CID 58740948

IUPAC2-[1-[4-(1,3-benzodioxol-2-ylmethoxy)benzoyl]-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccc(OCC2Oc3ccccc3O2)cc1
InChIInChI=1S/C26H21NO6/c1-16-20(14-24(28)29)19-6-2-3-7-21(19)27(16)26(30)17-10-12-18(13-11-17)31-15-25-32-22-8-4-5-9-23(22)33-25/h2-13,25H,14-15H2,1H3,(H,28,29)
InChIKeyQUYJMBFLZMWDAQ-UHFFFAOYSA-N
MW443.46 g/mol
LogP4.44
Rot. Bonds6

About 2-[1-[4-(1,3-benzodioxol-2-ylmethoxy)benzoyl]-2-methylindol-3-yl]acetic acid

2-[1-[4-(1,3-benzodioxol-2-ylmethoxy)benzoyl]-2-methylindol-3-yl]acetic acid (PubChem CID 58740948) has the molecular formula C26H21NO6 and a molecular weight of 443.46 g/mol. Its IUPAC name is 2-[1-[4-(1,3-benzodioxol-2-ylmethoxy)benzoyl]-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(1,3-benzodioxol-2-ylmethoxy)benzoyl]-2-methylindol-3-yl]acetic acid
PubChem CID58740948
Molecular FormulaC26H21NO6
Molecular Weight443.46 g/mol
Exact Mass443.14
IUPAC Name2-[1-[4-(1,3-benzodioxol-2-ylmethoxy)benzoyl]-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccc(OCC2Oc3ccccc3O2)cc1
InChIInChI=1S/C26H21NO6/c1-16-20(14-24(28)29)19-6-2-3-7-21(19)27(16)26(30)17-10-12-18(13-11-17)31-15-25-32-22-8-4-5-9-23(22)33-25/h2-13,25H,14-15H2,1H3,(H,28,29)
InChIKeyQUYJMBFLZMWDAQ-UHFFFAOYSA-N
XLogP4.44
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]propanoic acid
CID 10163089
2-[5-methoxy-2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid
CID 10185382
2-[2-methyl-1-[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid
CID 10299717
2-[2-methyl-1-[3-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid
CID 10227894
2-[2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid
CID 23092919
[3-(hydroxymethyl)-2-methylindol-1-yl]-(4-phenylmethoxyphenyl)methanone
CID 99971797
2-[1-(4-ethoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CID 11245558
2-[5-methoxy-2-methyl-1-[4-(2-phenylethoxy)benzoyl]indol-3-yl]acetic acid
CID 10138321
2-[1-[4-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid
CID 10297072
2-[1-(4-butoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CID 11395329
2-[1-[4-[[(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid
CID 10162431
2-[1-(4-ethoxybenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 18453602

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(1,3-benzodioxol-2-ylmethoxy)benzoyl]-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-[4-(1,3-benzodioxol-2-ylmethoxy)benzoyl]-2-methylindol-3-yl]acetic acid (CID 58740948) is 2-[1-[4-(1,3-benzodioxol-2-ylmethoxy)benzoyl]-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-(1,3-benzodioxol-2-ylmethoxy)benzoyl]-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[4-(1,3-benzodioxol-2-ylmethoxy)benzoyl]-2-methylindol-3-yl]acetic acid is Cc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccc(OCC2Oc3ccccc3O2)cc1.
What is the InChIKey of 2-[1-[4-(1,3-benzodioxol-2-ylmethoxy)benzoyl]-2-methylindol-3-yl]acetic acid?
The InChIKey is QUYJMBFLZMWDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO6/c1-16-20(14-24(28)29)19-6-2-3-7-21(19)27(16)26(30)17-10-12-18(13-11-17)31-15-25-32-22-8-4-5-9-23(22)33-25/h2-13,25H,14-15H2,1H3,(H,28,29).
What are the key properties of 2-[1-[4-(1,3-benzodioxol-2-ylmethoxy)benzoyl]-2-methylindol-3-yl]acetic acid?
2-[1-[4-(1,3-benzodioxol-2-ylmethoxy)benzoyl]-2-methylindol-3-yl]acetic acid has a molecular weight of 443.46 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(1,3-benzodioxol-2-ylmethoxy)benzoyl]-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 58740948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).