[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate

C22H22N2O7 — CID 46543148

IUPAC[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate
SMILESCOc1cc(OC)c2[nH]c(C(=O)OC(C)C(=O)NCc3ccc4c(c3)OCO4)cc2c1
InChIInChI=1S/C22H22N2O7/c1-12(21(25)23-10-13-4-5-17-18(6-13)30-11-29-17)31-22(26)16-8-14-7-15(27-2)9-19(28-3)20(14)24-16/h4-9,12,24H,10-11H2,1-3H3,(H,23,25)
InChIKeyPKYJLKXKXXVAIS-UHFFFAOYSA-N
MW426.43 g/mol
LogP2.78
Rot. Bonds7

About [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate

[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate (PubChem CID 46543148) has the molecular formula C22H22N2O7 and a molecular weight of 426.43 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate
PubChem CID46543148
Molecular FormulaC22H22N2O7
Molecular Weight426.43 g/mol
Exact Mass426.14
IUPAC Name[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate
SMILESCOc1cc(OC)c2[nH]c(C(=O)OC(C)C(=O)NCc3ccc4c(c3)OCO4)cc2c1
InChIInChI=1S/C22H22N2O7/c1-12(21(25)23-10-13-4-5-17-18(6-13)30-11-29-17)31-22(26)16-8-14-7-15(27-2)9-19(28-3)20(14)24-16/h4-9,12,24H,10-11H2,1-3H3,(H,23,25)
InChIKeyPKYJLKXKXXVAIS-UHFFFAOYSA-N
XLogP2.78
TPSA108.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-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

[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate
CID 47020850
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510465
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate
CID 2503358
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate
CID 51905247
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4,6-dimethyl-1H-indole-2-carboxylate
CID 46663573
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate
CID 30757345
(2S)-2-(1,3-benzodioxol-5-yloxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2126779
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-[(4-methoxybenzoyl)amino]acetate
CID 8788157
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7766091
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2627685
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 8673360
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619161

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate?
The IUPAC name of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate (CID 46543148) is [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate is COc1cc(OC)c2[nH]c(C(=O)OC(C)C(=O)NCc3ccc4c(c3)OCO4)cc2c1.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate?
The InChIKey is PKYJLKXKXXVAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O7/c1-12(21(25)23-10-13-4-5-17-18(6-13)30-11-29-17)31-22(26)16-8-14-7-15(27-2)9-19(28-3)20(14)24-16/h4-9,12,24H,10-11H2,1-3H3,(H,23,25).
What are the key properties of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate?
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate has a molecular weight of 426.43 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 46543148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).