tert-butyl 3-(3-ethoxy-3-oxopropyl)-2,3-dihydroindole-1-carboxylate

C18H25NO4 — CID 102088653

IUPACtert-butyl 3-(3-ethoxy-3-oxopropyl)-2,3-dihydroindole-1-carboxylate
SMILESCCOC(=O)CCC1CN(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C18H25NO4/c1-5-22-16(20)11-10-13-12-19(17(21)23-18(2,3)4)15-9-7-6-8-14(13)15/h6-9,13H,5,10-12H2,1-4H3
InChIKeyMPCPCZJNCUWGRE-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.87
Rot. Bonds4

About tert-butyl 3-(3-ethoxy-3-oxopropyl)-2,3-dihydroindole-1-carboxylate

tert-butyl 3-(3-ethoxy-3-oxopropyl)-2,3-dihydroindole-1-carboxylate (PubChem CID 102088653) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is tert-butyl 3-(3-ethoxy-3-oxopropyl)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-ethoxy-3-oxopropyl)-2,3-dihydroindole-1-carboxylate
PubChem CID102088653
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nametert-butyl 3-(3-ethoxy-3-oxopropyl)-2,3-dihydroindole-1-carboxylate
SMILESCCOC(=O)CCC1CN(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C18H25NO4/c1-5-22-16(20)11-10-13-12-19(17(21)23-18(2,3)4)15-9-7-6-8-14(13)15/h6-9,13H,5,10-12H2,1-4H3
InChIKeyMPCPCZJNCUWGRE-UHFFFAOYSA-N
XLogP3.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Pentopril
CID 6917815
methyl 3-(1-methyl-2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)propanoate
CID 5328542
methyl 4-(1-methyl-2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)butanoate
CID 5328546
1-[2-(2-Carboxy-ethyl)-3-methyl-butyryl]-2,3-dihydro-1H-indole-2-carboxylic acid
CID 13364520
Indoline-2-carboxylic acid, N-BOC protected
CID 2794663
2-{1-[(tert-butoxy)carbonyl]-2,3-dihydro-1H-indol-3-yl}acetic acid
CID 18545815
1-tert-butyl 3-methyl 2,3-dihydro-1H-indole-1,3-dicarboxylate
CID 42614559
methyl 3-[1,3-bis(3-methoxy-3-oxopropyl)-2-sulfanylidene-2,3-dihydro-1H-indol-3-yl]propanoate
CID 5328549
1-(4-Methoxycarbonyl-2-methyl-butyryl)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 13105664
1-(4-Carboxy-2-methyl-pentanoyl)-2,3-dihydro-1H-indole-2-carboxylic acid ethyl ester
CID 13105683
1-(4-Ethoxycarbonyl-6-phenyl-hexanoyl)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 44459111
1-(4-Ethoxycarbonyl-2-methyl-pentanoyl)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 44459520

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-ethoxy-3-oxopropyl)-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-ethoxy-3-oxopropyl)-2,3-dihydroindole-1-carboxylate (CID 102088653) is tert-butyl 3-(3-ethoxy-3-oxopropyl)-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-ethoxy-3-oxopropyl)-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-ethoxy-3-oxopropyl)-2,3-dihydroindole-1-carboxylate is CCOC(=O)CCC1CN(C(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl 3-(3-ethoxy-3-oxopropyl)-2,3-dihydroindole-1-carboxylate?
The InChIKey is MPCPCZJNCUWGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-5-22-16(20)11-10-13-12-19(17(21)23-18(2,3)4)15-9-7-6-8-14(13)15/h6-9,13H,5,10-12H2,1-4H3.
What are the key properties of tert-butyl 3-(3-ethoxy-3-oxopropyl)-2,3-dihydroindole-1-carboxylate?
tert-butyl 3-(3-ethoxy-3-oxopropyl)-2,3-dihydroindole-1-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-ethoxy-3-oxopropyl)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 102088653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).