[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate

C21H20N2O5 — CID 8817273

IUPAC[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1cn(C)c2ccccc12)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H20N2O5/c1-13(14-7-8-18-19(9-14)28-12-27-18)22-20(24)11-26-21(25)16-10-23(2)17-6-4-3-5-15(16)17/h3-10,13H,11-12H2,1-2H3,(H,22,24)/t13-/m0/s1
InChIKeyAYLJGHSKSKMFBU-ZDUSSCGKSA-N
MW380.40 g/mol
LogP2.94
Rot. Bonds5

About [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate

[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate (PubChem CID 8817273) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate
PubChem CID8817273
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1cn(C)c2ccccc12)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H20N2O5/c1-13(14-7-8-18-19(9-14)28-12-27-18)22-20(24)11-26-21(25)16-10-23(2)17-6-4-3-5-15(16)17/h3-10,13H,11-12H2,1-2H3,(H,22,24)/t13-/m0/s1
InChIKeyAYLJGHSKSKMFBU-ZDUSSCGKSA-N
XLogP2.94
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate
CID 8817198
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775944
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate
CID 7554668
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 16523677
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725533
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7956607
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 16529665
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 16523264
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 16524537
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 41091613
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 8509389

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate?
The IUPAC name of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate (CID 8817273) is [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate?
The canonical SMILES for [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate is C[C@H](NC(=O)COC(=O)c1cn(C)c2ccccc12)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate?
The InChIKey is AYLJGHSKSKMFBU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-13(14-7-8-18-19(9-14)28-12-27-18)22-20(24)11-26-21(25)16-10-23(2)17-6-4-3-5-15(16)17/h3-10,13H,11-12H2,1-2H3,(H,22,24)/t13-/m0/s1.
What are the key properties of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate?
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate is sourced from PubChem (CID 8817273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).