propyl 1-[2-amino-1-(1,3-benzodioxol-5-yl)-2-oxoethyl]indole-3-carboxylate

C21H20N2O5 — CID 140993861

IUPACpropyl 1-[2-amino-1-(1,3-benzodioxol-5-yl)-2-oxoethyl]indole-3-carboxylate
SMILESCCCOC(=O)c1cn(C(C(N)=O)c2ccc3c(c2)OCO3)c2ccccc12
InChIInChI=1S/C21H20N2O5/c1-2-9-26-21(25)15-11-23(16-6-4-3-5-14(15)16)19(20(22)24)13-7-8-17-18(10-13)28-12-27-17/h3-8,10-11,19H,2,9,12H2,1H3,(H2,22,24)
InChIKeyWWEGTUGCYVANIQ-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.01
Rot. Bonds6

About propyl 1-[2-amino-1-(1,3-benzodioxol-5-yl)-2-oxoethyl]indole-3-carboxylate

propyl 1-[2-amino-1-(1,3-benzodioxol-5-yl)-2-oxoethyl]indole-3-carboxylate (PubChem CID 140993861) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is propyl 1-[2-amino-1-(1,3-benzodioxol-5-yl)-2-oxoethyl]indole-3-carboxylate.

Molecular Properties

Compound Namepropyl 1-[2-amino-1-(1,3-benzodioxol-5-yl)-2-oxoethyl]indole-3-carboxylate
PubChem CID140993861
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Namepropyl 1-[2-amino-1-(1,3-benzodioxol-5-yl)-2-oxoethyl]indole-3-carboxylate
SMILESCCCOC(=O)c1cn(C(C(N)=O)c2ccc3c(c2)OCO3)c2ccccc12
InChIInChI=1S/C21H20N2O5/c1-2-9-26-21(25)15-11-23(16-6-4-3-5-14(15)16)19(20(22)24)13-7-8-17-18(10-13)28-12-27-17/h3-8,10-11,19H,2,9,12H2,1H3,(H2,22,24)
InChIKeyWWEGTUGCYVANIQ-UHFFFAOYSA-N
XLogP3.01
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propyl 1-[2-amino-1-(1,3-benzodioxol-5-yl)-2-oxoethyl]indole-3-carboxylate?
The IUPAC name of propyl 1-[2-amino-1-(1,3-benzodioxol-5-yl)-2-oxoethyl]indole-3-carboxylate (CID 140993861) is propyl 1-[2-amino-1-(1,3-benzodioxol-5-yl)-2-oxoethyl]indole-3-carboxylate.
What is the SMILES notation for propyl 1-[2-amino-1-(1,3-benzodioxol-5-yl)-2-oxoethyl]indole-3-carboxylate?
The canonical SMILES for propyl 1-[2-amino-1-(1,3-benzodioxol-5-yl)-2-oxoethyl]indole-3-carboxylate is CCCOC(=O)c1cn(C(C(N)=O)c2ccc3c(c2)OCO3)c2ccccc12.
What is the InChIKey of propyl 1-[2-amino-1-(1,3-benzodioxol-5-yl)-2-oxoethyl]indole-3-carboxylate?
The InChIKey is WWEGTUGCYVANIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-2-9-26-21(25)15-11-23(16-6-4-3-5-14(15)16)19(20(22)24)13-7-8-17-18(10-13)28-12-27-17/h3-8,10-11,19H,2,9,12H2,1H3,(H2,22,24).
What are the key properties of propyl 1-[2-amino-1-(1,3-benzodioxol-5-yl)-2-oxoethyl]indole-3-carboxylate?
propyl 1-[2-amino-1-(1,3-benzodioxol-5-yl)-2-oxoethyl]indole-3-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 1-[2-amino-1-(1,3-benzodioxol-5-yl)-2-oxoethyl]indole-3-carboxylate is sourced from PubChem (CID 140993861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).