[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C21H19NO5 — CID 7417297

IUPAC[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H19NO5/c1-12-19(15-5-3-4-6-16(15)22-12)20(23)13(2)27-21(24)14-7-8-17-18(11-14)26-10-9-25-17/h3-8,11,13,22H,9-10H2,1-2H3/t13-/m0/s1
InChIKeyCICPKRDLGKMZSR-ZDUSSCGKSA-N
MW365.39 g/mol
LogP3.68
Rot. Bonds4

About [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 7417297) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID7417297
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H19NO5/c1-12-19(15-5-3-4-6-16(15)22-12)20(23)13(2)27-21(24)14-7-8-17-18(11-14)26-10-9-25-17/h3-8,11,13,22H,9-10H2,1-2H3/t13-/m0/s1
InChIKeyCICPKRDLGKMZSR-ZDUSSCGKSA-N
XLogP3.68
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623573
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724714
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7889689
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7859918
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 16522679
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 16516112
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7416232
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204266
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7767983
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55385496
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7381980
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841743

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 7417297) is [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is Cc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is CICPKRDLGKMZSR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H19NO5/c1-12-19(15-5-3-4-6-16(15)22-12)20(23)13(2)27-21(24)14-7-8-17-18(11-14)26-10-9-25-17/h3-8,11,13,22H,9-10H2,1-2H3/t13-/m0/s1.
What are the key properties of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 365.39 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 7417297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).