ethyl 6-oxo-1,4,5,7-tetrahydroindole-2-carboxylate;6-hydroxy-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid;(6-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone;methane;1-methylpiperazine

C40H61N7O8 — CID 159050842

IUPACethyl 6-oxo-1,4,5,7-tetrahydroindole-2-carboxylate;6-hydroxy-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid;(6-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone;methane;1-methylpiperazine
SMILESC.CCOC(=O)c1cc2c([nH]1)CC(=O)CC2.CN1CCN(C(=O)c2cc3c([nH]2)CC(O)CC3)CC1.CN1CCNCC1.O=C(O)c1cc2c([nH]1)CC(O)CC2
InChIInChI=1S/C14H21N3O2.C11H13NO3.C9H11NO3.C5H12N2.CH4/c1-16-4-6-17(7-5-16)14(19)13-8-10-2-3-11(18)9-12(10)15-13;1-2-15-11(14)10-5-7-3-4-8(13)6-9(7)12-10;11-6-2-1-5-3-8(9(12)13)10-7(5)4-6;1-7-4-2-6-3-5-7;/h8,11,15,18H,2-7,9H2,1H3;5,12H,2-4,6H2,1H3;3,6,10-11H,1-2,4H2,(H,12,13);6H,2-5H2,1H3;1H4
InChIKeyJXGAKVYSJCBGDO-UHFFFAOYSA-N
MW767.97 g/mol
LogP2.22
Rot. Bonds4

About ethyl 6-oxo-1,4,5,7-tetrahydroindole-2-carboxylate;6-hydroxy-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid;(6-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone;methane;1-methylpiperazine

ethyl 6-oxo-1,4,5,7-tetrahydroindole-2-carboxylate;6-hydroxy-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid;(6-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone;methane;1-methylpiperazine (PubChem CID 159050842) has the molecular formula C40H61N7O8 and a molecular weight of 767.97 g/mol. Its IUPAC name is ethyl 6-oxo-1,4,5,7-tetrahydroindole-2-carboxylate;6-hydroxy-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid;(6-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone;methane;1-methylpiperazine.

Molecular Properties

Compound Nameethyl 6-oxo-1,4,5,7-tetrahydroindole-2-carboxylate;6-hydroxy-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid;(6-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone;methane;1-methylpiperazine
PubChem CID159050842
Molecular FormulaC40H61N7O8
Molecular Weight767.97 g/mol
Exact Mass767.46
IUPAC Nameethyl 6-oxo-1,4,5,7-tetrahydroindole-2-carboxylate;6-hydroxy-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid;(6-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone;methane;1-methylpiperazine
SMILESC.CCOC(=O)c1cc2c([nH]1)CC(=O)CC2.CN1CCN(C(=O)c2cc3c([nH]2)CC(O)CC3)CC1.CN1CCNCC1.O=C(O)c1cc2c([nH]1)CC(O)CC2
InChIInChI=1S/C14H21N3O2.C11H13NO3.C9H11NO3.C5H12N2.CH4/c1-16-4-6-17(7-5-16)14(19)13-8-10-2-3-11(18)9-12(10)15-13;1-2-15-11(14)10-5-7-3-4-8(13)6-9(7)12-10;11-6-2-1-5-3-8(9(12)13)10-7(5)4-6;1-7-4-2-6-3-5-7;/h8,11,15,18H,2-7,9H2,1H3;5,12H,2-4,6H2,1H3;3,6,10-11H,1-2,4H2,(H,12,13);6H,2-5H2,1H3;1H4
InChIKeyJXGAKVYSJCBGDO-UHFFFAOYSA-N
XLogP2.22
TPSA207.32 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.97
LogP ≤ 52.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze ethyl 6-oxo-1,4,5,7-tetrahydroindole-2-carboxylate;6-hydroxy-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid;(6-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone;methane;1-methylpiperazine with MolForge

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Launch Full Analysis

Related Compounds

1-N'-[1-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-1-oxo-3-phenylpropan-2-yl]cyclohexane-1,1-dicarboxamide;1H-indole-2-carboxylic acid
CID 68409070
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
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
ethyl 3-[(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate;4-piperidin-4-yl-1,3-dihydroindol-2-one
CID 158098464
tert-butyl 4-butylpiperidine-1-carboxylate;tert-butyl 4-[[ethyl(1H-indole-2-carbonyl)amino]methyl]piperidine-1-carboxylate;1H-indole-2-carboxylic acid;methane
CID 158111456
diethyl 1-(1-cyanoethyl)indole-2,6-dicarboxylate;diethyl 1H-indole-2,6-dicarboxylate;ethyl 4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid
CID 158153634
1-(2-ethyl-2,3-dihydroindol-1-yl)ethanone;ethyl 1H-indole-2-carboxylate;1-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]ethanone;methyl 1-acetyl-2,3-dihydroindole-2-carboxylate;methyl 2,3-dihydro-1H-indole-2-carboxylate
CID 158251413
N,1-dimethylindole-2-carboxamide;ethyl 1H-indole-2-carboxylate;ethyl 1-methylindole-2-carboxylate;N-methyl-1-(1-methylindol-2-yl)methanamine
CID 158484245
(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
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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-1,4,5,7-tetrahydroindole-2-carboxylate;6-hydroxy-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid;(6-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone;methane;1-methylpiperazine?
The IUPAC name of ethyl 6-oxo-1,4,5,7-tetrahydroindole-2-carboxylate;6-hydroxy-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid;(6-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone;methane;1-methylpiperazine (CID 159050842) is ethyl 6-oxo-1,4,5,7-tetrahydroindole-2-carboxylate;6-hydroxy-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid;(6-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone;methane;1-methylpiperazine.
What is the SMILES notation for ethyl 6-oxo-1,4,5,7-tetrahydroindole-2-carboxylate;6-hydroxy-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid;(6-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone;methane;1-methylpiperazine?
The canonical SMILES for ethyl 6-oxo-1,4,5,7-tetrahydroindole-2-carboxylate;6-hydroxy-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid;(6-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone;methane;1-methylpiperazine is C.CCOC(=O)c1cc2c([nH]1)CC(=O)CC2.CN1CCN(C(=O)c2cc3c([nH]2)CC(O)CC3)CC1.CN1CCNCC1.O=C(O)c1cc2c([nH]1)CC(O)CC2.
What is the InChIKey of ethyl 6-oxo-1,4,5,7-tetrahydroindole-2-carboxylate;6-hydroxy-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid;(6-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone;methane;1-methylpiperazine?
The InChIKey is JXGAKVYSJCBGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2.C11H13NO3.C9H11NO3.C5H12N2.CH4/c1-16-4-6-17(7-5-16)14(19)13-8-10-2-3-11(18)9-12(10)15-13;1-2-15-11(14)10-5-7-3-4-8(13)6-9(7)12-10;11-6-2-1-5-3-8(9(12)13)10-7(5)4-6;1-7-4-2-6-3-5-7;/h8,11,15,18H,2-7,9H2,1H3;5,12H,2-4,6H2,1H3;3,6,10-11H,1-2,4H2,(H,12,13);6H,2-5H2,1H3;1H4.
What are the key properties of ethyl 6-oxo-1,4,5,7-tetrahydroindole-2-carboxylate;6-hydroxy-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid;(6-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone;methane;1-methylpiperazine?
ethyl 6-oxo-1,4,5,7-tetrahydroindole-2-carboxylate;6-hydroxy-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid;(6-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone;methane;1-methylpiperazine has a molecular weight of 767.97 g/mol, XLogP of 2.22, 4 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-1,4,5,7-tetrahydroindole-2-carboxylate;6-hydroxy-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid;(6-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone;methane;1-methylpiperazine is sourced from PubChem (CID 159050842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).