2-[1-[2-(1,3-benzodioxole-5-carbonyl)benzoyl]-2-methylindol-3-yl]acetic acid

C26H19NO6 — CID 69017470

IUPAC2-[1-[2-(1,3-benzodioxole-5-carbonyl)benzoyl]-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccccc1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H19NO6/c1-15-20(13-24(28)29)17-6-4-5-9-21(17)27(15)26(31)19-8-3-2-7-18(19)25(30)16-10-11-22-23(12-16)33-14-32-22/h2-12H,13-14H2,1H3,(H,28,29)
InChIKeyVAIIODWZCBFAHB-UHFFFAOYSA-N
MW441.44 g/mol
LogP4.23
Rot. Bonds5

About 2-[1-[2-(1,3-benzodioxole-5-carbonyl)benzoyl]-2-methylindol-3-yl]acetic acid

2-[1-[2-(1,3-benzodioxole-5-carbonyl)benzoyl]-2-methylindol-3-yl]acetic acid (PubChem CID 69017470) has the molecular formula C26H19NO6 and a molecular weight of 441.44 g/mol. Its IUPAC name is 2-[1-[2-(1,3-benzodioxole-5-carbonyl)benzoyl]-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(1,3-benzodioxole-5-carbonyl)benzoyl]-2-methylindol-3-yl]acetic acid
PubChem CID69017470
Molecular FormulaC26H19NO6
Molecular Weight441.44 g/mol
Exact Mass441.12
IUPAC Name2-[1-[2-(1,3-benzodioxole-5-carbonyl)benzoyl]-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccccc1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H19NO6/c1-15-20(13-24(28)29)17-6-4-5-9-21(17)27(15)26(31)19-8-3-2-7-18(19)25(30)16-10-11-22-23(12-16)33-14-32-22/h2-12H,13-14H2,1H3,(H,28,29)
InChIKeyVAIIODWZCBFAHB-UHFFFAOYSA-N
XLogP4.23
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(1,3-benzodioxole-5-carbonyl)benzoate
CID 132515397
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
propan-2-yl 2-(1,3-benzodioxole-5-carbonyl)benzoate
CID 132515396
3-(1,3-benzodioxole-5-carbonyl)-1-benzyl-6-methylquinolin-4-one
CID 20864529
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
1,3-benzodioxol-5-yl(1H-indol-3-yl)methanone
CID 43161266
2-[6-(4-methylbenzoyl)-1,3-benzodioxol-5-yl]acetic acid
CID 22679082
1,3-benzodioxol-5-yl(indol-1-yl)methanone
CID 11129204
1,3-benzodioxole-5-carboxamide;benzoic acid
CID 175362662
2-(2-methyl-1-nitrosoindol-3-yl)acetic acid
CID 175678995
2-(6-benzoyl-1,3-benzodioxol-5-yl)-1-phenylethanone
CID 159306695
2-[7-methyl-6-[(E)-3-phenylprop-2-enoyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indol-8-yl]acetic acid
CID 21395956

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(1,3-benzodioxole-5-carbonyl)benzoyl]-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-(1,3-benzodioxole-5-carbonyl)benzoyl]-2-methylindol-3-yl]acetic acid (CID 69017470) is 2-[1-[2-(1,3-benzodioxole-5-carbonyl)benzoyl]-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(1,3-benzodioxole-5-carbonyl)benzoyl]-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(1,3-benzodioxole-5-carbonyl)benzoyl]-2-methylindol-3-yl]acetic acid is Cc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccccc1C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1-[2-(1,3-benzodioxole-5-carbonyl)benzoyl]-2-methylindol-3-yl]acetic acid?
The InChIKey is VAIIODWZCBFAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO6/c1-15-20(13-24(28)29)17-6-4-5-9-21(17)27(15)26(31)19-8-3-2-7-18(19)25(30)16-10-11-22-23(12-16)33-14-32-22/h2-12H,13-14H2,1H3,(H,28,29).
What are the key properties of 2-[1-[2-(1,3-benzodioxole-5-carbonyl)benzoyl]-2-methylindol-3-yl]acetic acid?
2-[1-[2-(1,3-benzodioxole-5-carbonyl)benzoyl]-2-methylindol-3-yl]acetic acid has a molecular weight of 441.44 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(1,3-benzodioxole-5-carbonyl)benzoyl]-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 69017470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).