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

C21H20N2O7 — CID 47020850

IUPAC[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate
SMILESCOc1cc(OC)c2[nH]c(C(=O)OC(C)C(=O)Nc3ccc4c(c3)OCO4)cc2c1
InChIInChI=1S/C21H20N2O7/c1-11(20(24)22-13-4-5-16-17(8-13)29-10-28-16)30-21(25)15-7-12-6-14(26-2)9-18(27-3)19(12)23-15/h4-9,11,23H,10H2,1-3H3,(H,22,24)
InChIKeyQYAYHPVEZROJPS-UHFFFAOYSA-N
MW412.40 g/mol
LogP3.10
Rot. Bonds6

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

[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate (PubChem CID 47020850) has the molecular formula C21H20N2O7 and a molecular weight of 412.40 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate
PubChem CID47020850
Molecular FormulaC21H20N2O7
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Name[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate
SMILESCOc1cc(OC)c2[nH]c(C(=O)OC(C)C(=O)Nc3ccc4c(c3)OCO4)cc2c1
InChIInChI=1S/C21H20N2O7/c1-11(20(24)22-13-4-5-16-17(8-13)29-10-28-16)30-21(25)15-7-12-6-14(26-2)9-18(27-3)19(12)23-15/h4-9,11,23H,10H2,1-3H3,(H,22,24)
InChIKeyQYAYHPVEZROJPS-UHFFFAOYSA-N
XLogP3.10
TPSA108.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate
CID 46543148
[1-[3-chloro-4-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate
CID 42942024
N-[1-(1,3-benzodioxol-5-yl)ethyl]-5,7-dimethoxy-1H-indole-2-carboxamide
CID 42942018
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate
CID 30757345
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7986010
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 2502804
N-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide
CID 45370022
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 8596833
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 7669494
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561155
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 2566183

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate?
The IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate (CID 47020850) is [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate is COc1cc(OC)c2[nH]c(C(=O)OC(C)C(=O)Nc3ccc4c(c3)OCO4)cc2c1.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate?
The InChIKey is QYAYHPVEZROJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O7/c1-11(20(24)22-13-4-5-16-17(8-13)29-10-28-16)30-21(25)15-7-12-6-14(26-2)9-18(27-3)19(12)23-15/h4-9,11,23H,10H2,1-3H3,(H,22,24).
What are the key properties of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate?
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate has a molecular weight of 412.40 g/mol, XLogP of 3.10, 6 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-ylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 47020850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).