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

C29H40N4O7 — CID 158097391

IUPACethyl 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
SMILESCCOC(=O)c1cc2c([nH]1)CCC1(C2)OCCO1.CN1CCN(C(=O)c2cc3c([nH]2)CCC2(C3)OCCO2)CC1
InChIInChI=1S/C16H23N3O3.C13H17NO4/c1-18-4-6-19(7-5-18)15(20)14-10-12-11-16(21-8-9-22-16)3-2-13(12)17-14;1-2-16-12(15)11-7-9-8-13(17-5-6-18-13)4-3-10(9)14-11/h10,17H,2-9,11H2,1H3;7,14H,2-6,8H2,1H3
InChIKeyFOVJMEOLLPFECO-UHFFFAOYSA-N
MW556.66 g/mol
LogP2.06
Rot. Bonds3

About 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

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 (PubChem CID 158097391) has the molecular formula C29H40N4O7 and a molecular weight of 556.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID158097391
Molecular FormulaC29H40N4O7
Molecular Weight556.66 g/mol
Exact Mass556.29
IUPAC Nameethyl 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
SMILESCCOC(=O)c1cc2c([nH]1)CCC1(C2)OCCO1.CN1CCN(C(=O)c2cc3c([nH]2)CCC2(C3)OCCO2)CC1
InChIInChI=1S/C16H23N3O3.C13H17NO4/c1-18-4-6-19(7-5-18)15(20)14-10-12-11-16(21-8-9-22-16)3-2-13(12)17-14;1-2-16-12(15)11-7-9-8-13(17-5-6-18-13)4-3-10(9)14-11/h10,17H,2-9,11H2,1H3;7,14H,2-6,8H2,1H3
InChIKeyFOVJMEOLLPFECO-UHFFFAOYSA-N
XLogP2.06
TPSA118.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.66
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

[1-benzoyl-3-[[2-(1H-indol-2-yl)-1,3-dioxolan-2-yl]methyl]piperidin-4-yl] acetate
CID 392270
methyl 3-[(1,4-dioxa-8-azaspiro[4.5]dec-8-ylacetyl)amino]-1H-indole-2-carboxylate
CID 1906509
Ethyl 5-ethoxy-5-methoxy-1,4,6,7-tetrahydroindole-2-carboxylate
CID 68081302
Ethyl spiro[1,3-dioxolane-2,5'-1,4,6,7-tetrahydroindole]-2'-carboxylate
CID 68081856
(4-Methylpiperazin-1-yl)-spiro[1,3-dioxolane-2,5'-1,4,6,7-tetrahydroindole]-2'-ylmethanone
CID 68083996
ethyl 5-[[(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 122698343
6-O-benzyl 2-O-ethyl 1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-2,6-dicarboxylate
CID 138754250
2-(4-Methylpiperazine-1-carbonyl)-1,4,6,7-tetrahydroindol-5-one;(4-methylpiperazin-1-yl)-spiro[1,3-dioxolane-2,5'-1,4,6,7-tetrahydroindole]-2'-ylmethanone
CID 157158653
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
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
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
1-Methylpiperazine;(4-methylpiperazin-1-yl)-(1,4,6,7-tetrahydropyrano[4,3-b]pyrrol-2-yl)methanone;1,4,6,7-tetrahydropyrano[4,3-b]pyrrole-2-carboxylic acid
CID 159625952

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1cc2c([nH]1)CCC1(C2)OCCO1.CN1CCN(C(=O)c2cc3c([nH]2)CCC2(C3)OCCO2)CC1.
What is the InChIKey of 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?
The InChIKey is FOVJMEOLLPFECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3.C13H17NO4/c1-18-4-6-19(7-5-18)15(20)14-10-12-11-16(21-8-9-22-16)3-2-13(12)17-14;1-2-16-12(15)11-7-9-8-13(17-5-6-18-13)4-3-10(9)14-11/h10,17H,2-9,11H2,1H3;7,14H,2-6,8H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 556.66 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158097391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).