methyl 4-(5-ethyl-[1,3]dioxolo[4,5-f]indol-7-yl)-2,4-dioxobutanoate

C16H15NO6 — CID 11347659

IUPACmethyl 4-(5-ethyl-[1,3]dioxolo[4,5-f]indol-7-yl)-2,4-dioxobutanoate
SMILESCCn1cc(C(=O)CC(=O)C(=O)OC)c2cc3c(cc21)OCO3
InChIInChI=1S/C16H15NO6/c1-3-17-7-10(12(18)6-13(19)16(20)21-2)9-4-14-15(5-11(9)17)23-8-22-14/h4-5,7H,3,6,8H2,1-2H3
InChIKeyRRRRATCKQNWVQN-UHFFFAOYSA-N
MW317.30 g/mol
LogP1.70
Rot. Bonds5

About methyl 4-(5-ethyl-[1,3]dioxolo[4,5-f]indol-7-yl)-2,4-dioxobutanoate

methyl 4-(5-ethyl-[1,3]dioxolo[4,5-f]indol-7-yl)-2,4-dioxobutanoate (PubChem CID 11347659) has the molecular formula C16H15NO6 and a molecular weight of 317.30 g/mol. Its IUPAC name is methyl 4-(5-ethyl-[1,3]dioxolo[4,5-f]indol-7-yl)-2,4-dioxobutanoate.

Molecular Properties

Compound Namemethyl 4-(5-ethyl-[1,3]dioxolo[4,5-f]indol-7-yl)-2,4-dioxobutanoate
PubChem CID11347659
Molecular FormulaC16H15NO6
Molecular Weight317.30 g/mol
Exact Mass317.09
IUPAC Namemethyl 4-(5-ethyl-[1,3]dioxolo[4,5-f]indol-7-yl)-2,4-dioxobutanoate
SMILESCCn1cc(C(=O)CC(=O)C(=O)OC)c2cc3c(cc21)OCO3
InChIInChI=1S/C16H15NO6/c1-3-17-7-10(12(18)6-13(19)16(20)21-2)9-4-14-15(5-11(9)17)23-8-22-14/h4-5,7H,3,6,8H2,1-2H3
InChIKeyRRRRATCKQNWVQN-UHFFFAOYSA-N
XLogP1.70
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
CID 14852082
methyl 2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]propanoate
CID 78595997
6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carboxylic acid
CID 83947489
3-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]propanoic acid
CID 8022644
methyl (2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-phenylpropanoate
CID 56698811
cyclohexylmethyl 5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
CID 143573658
5-ethyl-N-[1-[(1-hydroxy-2-methylpropan-2-yl)amino]-1-oxopropan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
CID 73401839
2-morpholin-4-ylethyl 5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
CID 15048132
methyl 2-[6-(2-aminoethyl)-2,3-dihydro-[1,4]dioxino[2,3-f]indol-8-yl]acetate
CID 83948430
5-ethyl-N-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
CID 73401790
5-ethyl-N-[3-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-3-oxopropyl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
CID 41010066
5-octyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid
CID 142567545

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-ethyl-[1,3]dioxolo[4,5-f]indol-7-yl)-2,4-dioxobutanoate?
The IUPAC name of methyl 4-(5-ethyl-[1,3]dioxolo[4,5-f]indol-7-yl)-2,4-dioxobutanoate (CID 11347659) is methyl 4-(5-ethyl-[1,3]dioxolo[4,5-f]indol-7-yl)-2,4-dioxobutanoate.
What is the SMILES notation for methyl 4-(5-ethyl-[1,3]dioxolo[4,5-f]indol-7-yl)-2,4-dioxobutanoate?
The canonical SMILES for methyl 4-(5-ethyl-[1,3]dioxolo[4,5-f]indol-7-yl)-2,4-dioxobutanoate is CCn1cc(C(=O)CC(=O)C(=O)OC)c2cc3c(cc21)OCO3.
What is the InChIKey of methyl 4-(5-ethyl-[1,3]dioxolo[4,5-f]indol-7-yl)-2,4-dioxobutanoate?
The InChIKey is RRRRATCKQNWVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6/c1-3-17-7-10(12(18)6-13(19)16(20)21-2)9-4-14-15(5-11(9)17)23-8-22-14/h4-5,7H,3,6,8H2,1-2H3.
What are the key properties of methyl 4-(5-ethyl-[1,3]dioxolo[4,5-f]indol-7-yl)-2,4-dioxobutanoate?
methyl 4-(5-ethyl-[1,3]dioxolo[4,5-f]indol-7-yl)-2,4-dioxobutanoate has a molecular weight of 317.30 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-ethyl-[1,3]dioxolo[4,5-f]indol-7-yl)-2,4-dioxobutanoate is sourced from PubChem (CID 11347659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).