1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,3-dihydroindole-3-carboxylic acid

C18H15NO5 — CID 120691484

IUPAC1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,3-dihydroindole-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2ccc3c(c2)OCCO3)c2ccccc21
InChIInChI=1S/C18H15NO5/c20-17(11-5-6-15-16(9-11)24-8-7-23-15)19-10-13(18(21)22)12-3-1-2-4-14(12)19/h1-6,9,13H,7-8,10H2,(H,21,22)
InChIKeyKZTBVOPYECHVMT-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.29
Rot. Bonds2

About 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,3-dihydroindole-3-carboxylic acid

1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,3-dihydroindole-3-carboxylic acid (PubChem CID 120691484) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,3-dihydroindole-3-carboxylic acid
PubChem CID120691484
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,3-dihydroindole-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2ccc3c(c2)OCCO3)c2ccccc21
InChIInChI=1S/C18H15NO5/c20-17(11-5-6-15-16(9-11)24-8-7-23-15)19-10-13(18(21)22)12-3-1-2-4-14(12)19/h1-6,9,13H,7-8,10H2,(H,21,22)
InChIKeyKZTBVOPYECHVMT-UHFFFAOYSA-N
XLogP2.29
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 125149012
1-(4-iodobenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564506
(3R)-1-(4-methoxybenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 124609676
1-(pyridazine-4-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 104669848
1-(3-methyl-1,2-oxazole-5-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564086
1-[3-(methoxymethyl)benzoyl]-2,3-dihydroindole-3-carboxylic acid
CID 120691291
(3R)-1-[3-(methoxymethyl)benzoyl]-2,3-dihydroindole-3-carboxylic acid
CID 124609772
1-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-2,3-dihydroindole-3-carboxylic acid
CID 136549512
1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-2,3-dihydroindole-3-carboxylic acid
CID 120691790
1-(2-bromobenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564888
(3S)-1-(2,5-dimethylfuran-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 124574042
(3S)-1-(5-methyl-1,2-oxazole-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 99631997

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,3-dihydroindole-3-carboxylic acid (CID 120691484) is 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,3-dihydroindole-3-carboxylic acid is O=C(O)C1CN(C(=O)c2ccc3c(c2)OCCO3)c2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is KZTBVOPYECHVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5/c20-17(11-5-6-15-16(9-11)24-8-7-23-15)19-10-13(18(21)22)12-3-1-2-4-14(12)19/h1-6,9,13H,7-8,10H2,(H,21,22).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,3-dihydroindole-3-carboxylic acid?
1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 325.32 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 120691484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).