methyl (2R)-2-(1,3-benzodioxole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate

C20H18N2O5 — CID 2408827

IUPACmethyl (2R)-2-(1,3-benzodioxole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H18N2O5/c1-25-20(24)16(8-13-10-21-15-5-3-2-4-14(13)15)22-19(23)12-6-7-17-18(9-12)27-11-26-17/h2-7,9-10,16,21H,8,11H2,1H3,(H,22,23)/t16-/m1/s1
InChIKeyBNAZOOCFECXZBZ-MRXNPFEDSA-N
MW366.37 g/mol
LogP2.41
Rot. Bonds5

About methyl (2R)-2-(1,3-benzodioxole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate

methyl (2R)-2-(1,3-benzodioxole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate (PubChem CID 2408827) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is methyl (2R)-2-(1,3-benzodioxole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(1,3-benzodioxole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate
PubChem CID2408827
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Namemethyl (2R)-2-(1,3-benzodioxole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H18N2O5/c1-25-20(24)16(8-13-10-21-15-5-3-2-4-14(13)15)22-19(23)12-6-7-17-18(9-12)27-11-26-17/h2-7,9-10,16,21H,8,11H2,1H3,(H,22,23)/t16-/m1/s1
InChIKeyBNAZOOCFECXZBZ-MRXNPFEDSA-N
XLogP2.41
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(1,3-benzodioxole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2R)-2-(1,3-benzodioxole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate (CID 2408827) is methyl (2R)-2-(1,3-benzodioxole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2R)-2-(1,3-benzodioxole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2R)-2-(1,3-benzodioxole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate is COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of methyl (2R)-2-(1,3-benzodioxole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate?
The InChIKey is BNAZOOCFECXZBZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-25-20(24)16(8-13-10-21-15-5-3-2-4-14(13)15)22-19(23)12-6-7-17-18(9-12)27-11-26-17/h2-7,9-10,16,21H,8,11H2,1H3,(H,22,23)/t16-/m1/s1.
What are the key properties of methyl (2R)-2-(1,3-benzodioxole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate?
methyl (2R)-2-(1,3-benzodioxole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate has a molecular weight of 366.37 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(1,3-benzodioxole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 2408827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).