[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate

C23H21NO5 — CID 2433964

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
SMILESO=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H21NO5/c25-20(14-6-8-21-22(12-14)28-10-9-27-21)13-29-23(26)15-5-7-19-17(11-15)16-3-1-2-4-18(16)24-19/h5-8,11-12,24H,1-4,9-10,13H2
InChIKeyDHXAOKKTTLWSPH-UHFFFAOYSA-N
MW391.42 g/mol
LogP3.86
Rot. Bonds4

About [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate (PubChem CID 2433964) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
PubChem CID2433964
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
SMILESO=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H21NO5/c25-20(14-6-8-21-22(12-14)28-10-9-27-21)13-29-23(26)15-5-7-19-17(11-15)16-3-1-2-4-18(16)24-19/h5-8,11-12,24H,1-4,9-10,13H2
InChIKeyDHXAOKKTTLWSPH-UHFFFAOYSA-N
XLogP3.86
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 7404422
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 4794097
N'-(1,3-benzodioxole-5-carbonyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carbohydrazide
CID 34255025
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate
CID 2868555
phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2883034
[2-(3,4-difluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580054
[2-(4-carbamoylanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 8005462
[2-(benzylamino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 55321421
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] benzoate
CID 9018893
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8985612
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387105
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203763

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate (CID 2433964) is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate is O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The InChIKey is DHXAOKKTTLWSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5/c25-20(14-6-8-21-22(12-14)28-10-9-27-21)13-29-23(26)15-5-7-19-17(11-15)16-3-1-2-4-18(16)24-19/h5-8,11-12,24H,1-4,9-10,13H2.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate has a molecular weight of 391.42 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate is sourced from PubChem (CID 2433964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).