diethyl 2-(1-butoxycarbonylindol-4-yl)oxypropanedioate

C20H25NO7 — CID 70821042

IUPACdiethyl 2-(1-butoxycarbonylindol-4-yl)oxypropanedioate
SMILESCCCCOC(=O)n1ccc2c(OC(C(=O)OCC)C(=O)OCC)cccc21
InChIInChI=1S/C20H25NO7/c1-4-7-13-27-20(24)21-12-11-14-15(21)9-8-10-16(14)28-17(18(22)25-5-2)19(23)26-6-3/h8-12,17H,4-7,13H2,1-3H3
InChIKeySSZQFVYTTDYZJX-UHFFFAOYSA-N
MW391.42 g/mol
LogP3.30
Rot. Bonds9

About diethyl 2-(1-butoxycarbonylindol-4-yl)oxypropanedioate

diethyl 2-(1-butoxycarbonylindol-4-yl)oxypropanedioate (PubChem CID 70821042) has the molecular formula C20H25NO7 and a molecular weight of 391.42 g/mol. Its IUPAC name is diethyl 2-(1-butoxycarbonylindol-4-yl)oxypropanedioate.

Molecular Properties

Compound Namediethyl 2-(1-butoxycarbonylindol-4-yl)oxypropanedioate
PubChem CID70821042
Molecular FormulaC20H25NO7
Molecular Weight391.42 g/mol
Exact Mass391.16
IUPAC Namediethyl 2-(1-butoxycarbonylindol-4-yl)oxypropanedioate
SMILESCCCCOC(=O)n1ccc2c(OC(C(=O)OCC)C(=O)OCC)cccc21
InChIInChI=1S/C20H25NO7/c1-4-7-13-27-20(24)21-12-11-14-15(21)9-8-10-16(14)28-17(18(22)25-5-2)19(23)26-6-3/h8-12,17H,4-7,13H2,1-3H3
InChIKeySSZQFVYTTDYZJX-UHFFFAOYSA-N
XLogP3.30
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-fluoroindole-1-carboxylate
CID 137467243
tert-butyl 4-(difluoromethoxy)indole-1-carboxylate
CID 133063423
diethyl 2-[2-(hydroxymethyl)phenoxy]propanedioate
CID 139661476
butyl 4-chloropyrrolo[2,3-b]pyridine-1-carboxylate
CID 154364766
1,4-dibutoxyindole
CID 67591447
ethyl 4-(4-methylpiperidin-1-yl)indole-1-carboxylate
CID 134122664
ethyl 2-(4-ethoxyindol-1-yl)-2-fluoroacetate
CID 83163011
diethyl 2-(2-methyl-3-nitrophenoxy)propanedioate
CID 174484705
3-(4-propoxyindol-1-yl)propanehydrazide
CID 83162357
diethyl 4-oxoquinoline-1,6-dicarboxylate
CID 132565800
ethyl 2-(4-methoxyindol-1-yl)acetate
CID 83162389
ethyl 3-phenylindole-1-carboxylate
CID 69433290

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1-butoxycarbonylindol-4-yl)oxypropanedioate?
The IUPAC name of diethyl 2-(1-butoxycarbonylindol-4-yl)oxypropanedioate (CID 70821042) is diethyl 2-(1-butoxycarbonylindol-4-yl)oxypropanedioate.
What is the SMILES notation for diethyl 2-(1-butoxycarbonylindol-4-yl)oxypropanedioate?
The canonical SMILES for diethyl 2-(1-butoxycarbonylindol-4-yl)oxypropanedioate is CCCCOC(=O)n1ccc2c(OC(C(=O)OCC)C(=O)OCC)cccc21.
What is the InChIKey of diethyl 2-(1-butoxycarbonylindol-4-yl)oxypropanedioate?
The InChIKey is SSZQFVYTTDYZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO7/c1-4-7-13-27-20(24)21-12-11-14-15(21)9-8-10-16(14)28-17(18(22)25-5-2)19(23)26-6-3/h8-12,17H,4-7,13H2,1-3H3.
What are the key properties of diethyl 2-(1-butoxycarbonylindol-4-yl)oxypropanedioate?
diethyl 2-(1-butoxycarbonylindol-4-yl)oxypropanedioate has a molecular weight of 391.42 g/mol, XLogP of 3.30, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1-butoxycarbonylindol-4-yl)oxypropanedioate is sourced from PubChem (CID 70821042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).