methyl 7-acetyloxy-3-ethyl-5,5-dimethyl-1,4,6,7-tetrahydroindole-2-carboxylate

C16H23NO4 — CID 101376952

IUPACmethyl 7-acetyloxy-3-ethyl-5,5-dimethyl-1,4,6,7-tetrahydroindole-2-carboxylate
SMILESCCc1c(C(=O)OC)[nH]c2c1CC(C)(C)CC2OC(C)=O
InChIInChI=1S/C16H23NO4/c1-6-10-11-7-16(3,4)8-12(21-9(2)18)13(11)17-14(10)15(19)20-5/h12,17H,6-8H2,1-5H3
InChIKeyNRBQVPOLSLVUSY-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.94
Rot. Bonds3

About methyl 7-acetyloxy-3-ethyl-5,5-dimethyl-1,4,6,7-tetrahydroindole-2-carboxylate

methyl 7-acetyloxy-3-ethyl-5,5-dimethyl-1,4,6,7-tetrahydroindole-2-carboxylate (PubChem CID 101376952) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is methyl 7-acetyloxy-3-ethyl-5,5-dimethyl-1,4,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-acetyloxy-3-ethyl-5,5-dimethyl-1,4,6,7-tetrahydroindole-2-carboxylate
PubChem CID101376952
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namemethyl 7-acetyloxy-3-ethyl-5,5-dimethyl-1,4,6,7-tetrahydroindole-2-carboxylate
SMILESCCc1c(C(=O)OC)[nH]c2c1CC(C)(C)CC2OC(C)=O
InChIInChI=1S/C16H23NO4/c1-6-10-11-7-16(3,4)8-12(21-9(2)18)13(11)17-14(10)15(19)20-5/h12,17H,6-8H2,1-5H3
InChIKeyNRBQVPOLSLVUSY-UHFFFAOYSA-N
XLogP2.94
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-ethyl-4,5-dihydro-1H-indole-2-carboxylate
CID 10013183
dimethyl 3,4-bis(2,2,2-trifluoroethyl)-1H-pyrrole-2,5-dicarboxylate
CID 3573953
dimethyl (1S,4R,7S,8S)-7,8-diacetyloxybicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 11823946
methyl 3-ethyl-4-iodo-5-phenyl-1H-pyrrole-2-carboxylate
CID 135385489
ethyl 5-acetyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate
CID 121001631
methyl 6,6-dimethyl-2,4-dioxopiperidine-3-carboxylate
CID 19898238
ethyl 5-[5-[5-[5-[5-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrole-2-carboxylate
CID 102398468
methyl 5-ethyl-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate
CID 117225161
methyl 5-chloro-3-ethyl-1H-pyrrole-2-carboxylate
CID 91196285
[(1S,3S,4R,6S,7R,9S)-3,4,6,7,9-pentaacetyloxy-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[e]-as-indacen-1-yl] acetate
CID 98504176
ethyl 5-[5-[3,4-diethyl-5-(3,4,5-triethyl-1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrole-2-carboxylate
CID 23591114
ethyl 4-(4-methoxycarbonylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2846766

Frequently Asked Questions

What is the IUPAC name of methyl 7-acetyloxy-3-ethyl-5,5-dimethyl-1,4,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of methyl 7-acetyloxy-3-ethyl-5,5-dimethyl-1,4,6,7-tetrahydroindole-2-carboxylate (CID 101376952) is methyl 7-acetyloxy-3-ethyl-5,5-dimethyl-1,4,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for methyl 7-acetyloxy-3-ethyl-5,5-dimethyl-1,4,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for methyl 7-acetyloxy-3-ethyl-5,5-dimethyl-1,4,6,7-tetrahydroindole-2-carboxylate is CCc1c(C(=O)OC)[nH]c2c1CC(C)(C)CC2OC(C)=O.
What is the InChIKey of methyl 7-acetyloxy-3-ethyl-5,5-dimethyl-1,4,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is NRBQVPOLSLVUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-6-10-11-7-16(3,4)8-12(21-9(2)18)13(11)17-14(10)15(19)20-5/h12,17H,6-8H2,1-5H3.
What are the key properties of methyl 7-acetyloxy-3-ethyl-5,5-dimethyl-1,4,6,7-tetrahydroindole-2-carboxylate?
methyl 7-acetyloxy-3-ethyl-5,5-dimethyl-1,4,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 293.36 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-acetyloxy-3-ethyl-5,5-dimethyl-1,4,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 101376952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).