ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one;4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid

C34H41N5O8 — CID 158784443

IUPACethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one;4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid
SMILESCCOC(=O)c1cc2c([nH]1)CCCC2=O.CN1CCN(C(=O)c2cc3c([nH]2)CCCC3=O)CC1.O=C(O)c1cc2c([nH]1)CCCC2=O
InChIInChI=1S/C14H19N3O2.C11H13NO3.C9H9NO3/c1-16-5-7-17(8-6-16)14(19)12-9-10-11(15-12)3-2-4-13(10)18;1-2-15-11(14)9-6-7-8(12-9)4-3-5-10(7)13;11-8-3-1-2-6-5(8)4-7(10-6)9(12)13/h9,15H,2-8H2,1H3;6,12H,2-5H2,1H3;4,10H,1-3H2,(H,12,13)
InChIKeyIRMOKCMISNDUJM-UHFFFAOYSA-N
MW647.73 g/mol
LogP3.86
Rot. Bonds4

About ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one;4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid

ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one;4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid (PubChem CID 158784443) has the molecular formula C34H41N5O8 and a molecular weight of 647.73 g/mol. Its IUPAC name is ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one;4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid.

Molecular Properties

Compound Nameethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one;4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid
PubChem CID158784443
Molecular FormulaC34H41N5O8
Molecular Weight647.73 g/mol
Exact Mass647.30
IUPAC Nameethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one;4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid
SMILESCCOC(=O)c1cc2c([nH]1)CCCC2=O.CN1CCN(C(=O)c2cc3c([nH]2)CCCC3=O)CC1.O=C(O)c1cc2c([nH]1)CCCC2=O
InChIInChI=1S/C14H19N3O2.C11H13NO3.C9H9NO3/c1-16-5-7-17(8-6-16)14(19)12-9-10-11(15-12)3-2-4-13(10)18;1-2-15-11(14)9-6-7-8(12-9)4-3-5-10(7)13;11-8-3-1-2-6-5(8)4-7(10-6)9(12)13/h9,15H,2-8H2,1H3;6,12H,2-5H2,1H3;4,10H,1-3H2,(H,12,13)
InChIKeyIRMOKCMISNDUJM-UHFFFAOYSA-N
XLogP3.86
TPSA185.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.73
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one;4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid with MolForge

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Related Compounds

5,5-difluoro-4-oxo-6,7-dihydro-1H-indole-2-carboxylic acid;ethyl 5,5-difluoro-4-oxo-6,7-dihydro-1H-indole-2-carboxylate
CID 157806190
5,5-difluoro-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-1H-indol-4-one;5,5-difluoro-4-oxo-6,7-dihydro-1H-indole-2-carboxylic acid;1-methylpiperazine
CID 158574633
ethyl 5,5-difluoro-4-oxo-6,7-dihydro-1H-indole-2-carboxylate;ethyl 5-fluoro-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 160972080
ethyl 4-acetyl-5-[(1-benzyl-4-oxo-6,7-dihydro-5H-indol-2-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 10717602
benzyl 4,5-bis[[3-acetyl-4-methyl-5-(2-oxo-2-phenylacetyl)-1H-pyrrol-2-yl]methyl]-1H-pyrrole-2-carboxylate
CID 70240968
ethyl 1-(1H-indole-2-carbonyl)piperidine-4-carboxylate;1H-indole-2-carboxylic acid
CID 71089865
bis(N-[2-(diethylamino)ethyl]-5-iodo-1H-indole-2-carboxamide);ethyl 5-iodo-1H-indole-2-carboxylate;hydrochloride
CID 157233418
ethyl 4-methyl-6,7-dihydro-1H-indole-2-carboxylate;ethyl 4-methylidene-1,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate;ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;(4-methylpiperazin-1-yl)-(4-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methanone;4-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid
CID 157397765
bis(prop-2-enyl) 2-acetyl-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylate;4,5-dioxo-2-prop-2-enoxycarbonyl-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylic acid;4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid
CID 157479996
Methane;1-methylpiperazine;2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one;4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid
CID 157854481
Ethyl spiro[1,3-dioxolane-2,5'-1,4,6,7-tetrahydroindole]-2'-carboxylate;(4-methylpiperazin-1-yl)-spiro[1,3-dioxolane-2,5'-1,4,6,7-tetrahydroindole]-2'-ylmethanone
CID 158097391
(2R)-1-N,2-N-dimethyl-2,3-dihydroindole-1,2-dicarboxamide;methyl 1H-indole-2-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
CID 158678909

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one;4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid?
The IUPAC name of ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one;4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid (CID 158784443) is ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one;4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid.
What is the SMILES notation for ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one;4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid?
The canonical SMILES for ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one;4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid is CCOC(=O)c1cc2c([nH]1)CCCC2=O.CN1CCN(C(=O)c2cc3c([nH]2)CCCC3=O)CC1.O=C(O)c1cc2c([nH]1)CCCC2=O.
What is the InChIKey of ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one;4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid?
The InChIKey is IRMOKCMISNDUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2.C11H13NO3.C9H9NO3/c1-16-5-7-17(8-6-16)14(19)12-9-10-11(15-12)3-2-4-13(10)18;1-2-15-11(14)9-6-7-8(12-9)4-3-5-10(7)13;11-8-3-1-2-6-5(8)4-7(10-6)9(12)13/h9,15H,2-8H2,1H3;6,12H,2-5H2,1H3;4,10H,1-3H2,(H,12,13).
What are the key properties of ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one;4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid?
ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one;4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid has a molecular weight of 647.73 g/mol, XLogP of 3.86, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one;4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid is sourced from PubChem (CID 158784443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).