(3R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2,3-dihydroindole-3-carboxylic acid

C18H15NO5 — CID 125149012

IUPAC(3R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2,3-dihydroindole-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)c2cccc3c2OCCO3)c2ccccc21
InChIInChI=1S/C18H15NO5/c20-17(12-5-3-7-15-16(12)24-9-8-23-15)19-10-13(18(21)22)11-4-1-2-6-14(11)19/h1-7,13H,8-10H2,(H,21,22)/t13-/m0/s1
InChIKeyQHFWSRQRKPIPGX-ZDUSSCGKSA-N
MW325.32 g/mol
LogP2.29
Rot. Bonds2

About (3R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2,3-dihydroindole-3-carboxylic acid

(3R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2,3-dihydroindole-3-carboxylic acid (PubChem CID 125149012) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is (3R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2,3-dihydroindole-3-carboxylic acid
PubChem CID125149012
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name(3R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2,3-dihydroindole-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)c2cccc3c2OCCO3)c2ccccc21
InChIInChI=1S/C18H15NO5/c20-17(12-5-3-7-15-16(12)24-9-8-23-15)19-10-13(18(21)22)11-4-1-2-6-14(11)19/h1-7,13H,8-10H2,(H,21,22)/t13-/m0/s1
InChIKeyQHFWSRQRKPIPGX-ZDUSSCGKSA-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

1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691484
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
1-(4-methylthiophene-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 80565160
(3S)-1-(4-methylthiophene-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 124574107
(3S)-1-(2,5-dimethylthiophene-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 124574032
(3R)-1-(2,5-dimethylthiophene-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 124574031
1-(2,5-dichlorothiophene-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 107959682
1-(1-methylimidazole-4-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 107971594
1-(4-iodobenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564506
1-(3-methyl-1,2-oxazole-5-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564086
1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 43614573

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of (3R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2,3-dihydroindole-3-carboxylic acid (CID 125149012) is (3R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for (3R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2,3-dihydroindole-3-carboxylic acid is O=C(O)[C@H]1CN(C(=O)c2cccc3c2OCCO3)c2ccccc21.
What is the InChIKey of (3R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is QHFWSRQRKPIPGX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H15NO5/c20-17(12-5-3-7-15-16(12)24-9-8-23-15)19-10-13(18(21)22)11-4-1-2-6-14(11)19/h1-7,13H,8-10H2,(H,21,22)/t13-/m0/s1.
What are the key properties of (3R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2,3-dihydroindole-3-carboxylic acid?
(3R)-1-(2,3-dihydro-1,4-benzodioxine-5-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 (3R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 125149012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).