1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-2,3-dihydroindole-5-carboxylic acid

C19H17NO5 — CID 45349830

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-2,3-dihydroindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCN2C(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H17NO5/c21-18(13-3-5-16-17(11-13)25-9-1-8-24-16)20-7-6-12-10-14(19(22)23)2-4-15(12)20/h2-5,10-11H,1,6-9H2,(H,22,23)
InChIKeyYUZPATHVTASLAT-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.75
Rot. Bonds2

About 1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-2,3-dihydroindole-5-carboxylic acid

1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-2,3-dihydroindole-5-carboxylic acid (PubChem CID 45349830) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-2,3-dihydroindole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-2,3-dihydroindole-5-carboxylic acid
PubChem CID45349830
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-2,3-dihydroindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCN2C(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H17NO5/c21-18(13-3-5-16-17(11-13)25-9-1-8-24-16)20-7-6-12-10-14(19(22)23)2-4-15(12)20/h2-5,10-11H,1,6-9H2,(H,22,23)
InChIKeyYUZPATHVTASLAT-UHFFFAOYSA-N
XLogP2.75
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-methylfuran-2-carbonyl)-2,3-dihydroindole-5-carboxylic acid
CID 43217662
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylamino)phenyl]-(2,3-dihydroindol-1-yl)methanone
CID 170977145
1-(pyridazine-4-carbonyl)-2,3-dihydroindole-5-carboxylic acid
CID 115909656
1,3-benzodioxol-5-yl-[5-(1,2-oxazol-5-yl)-2,3-dihydroindol-1-yl]methanone
CID 53176299
3-(2,3-dihydroindole-1-carbonyl)benzoic acid
CID 43452867
N-(1-benzoyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-benzodioxole-5-carboxamide
CID 27557623
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18192249
1-(piperidine-1-carbonyl)-2,3-dihydroindole-5-carboxylic acid
CID 61181121
2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 676583
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79410251
1,3-benzodioxol-5-yl-(2-methylidenepyrrolidin-1-yl)methanone
CID 163971264
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)pyrrolidine-2-carboxylic acid
CID 51885517

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-2,3-dihydroindole-5-carboxylic acid?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-2,3-dihydroindole-5-carboxylic acid (CID 45349830) is 1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-2,3-dihydroindole-5-carboxylic acid.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-2,3-dihydroindole-5-carboxylic acid?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-2,3-dihydroindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)CCN2C(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-2,3-dihydroindole-5-carboxylic acid?
The InChIKey is YUZPATHVTASLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c21-18(13-3-5-16-17(11-13)25-9-1-8-24-16)20-7-6-12-10-14(19(22)23)2-4-15(12)20/h2-5,10-11H,1,6-9H2,(H,22,23).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-2,3-dihydroindole-5-carboxylic acid?
1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-2,3-dihydroindole-5-carboxylic acid has a molecular weight of 339.35 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-2,3-dihydroindole-5-carboxylic acid is sourced from PubChem (CID 45349830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).