ethyl 4-[3-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)pentoxy]benzoyl]indol-1-yl]butanoate

C36H41NO4 — CID 54504045

IUPACethyl 4-[3-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)pentoxy]benzoyl]indol-1-yl]butanoate
SMILESCCCCC(Oc1ccc(C(=O)c2cn(CCCC(=O)OCC)c3ccccc23)cc1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C36H41NO4/c1-3-5-15-34(29-18-17-26-11-6-7-12-28(26)24-29)41-30-21-19-27(20-22-30)36(39)32-25-37(23-10-16-35(38)40-4-2)33-14-9-8-13-31(32)33/h8-9,13-14,17-22,24-25,34H,3-7,10-12,15-16,23H2,1-2H3
InChIKeyYELJPIILGGLWNG-UHFFFAOYSA-N
MW551.73 g/mol
LogP8.40
Rot. Bonds13

About ethyl 4-[3-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)pentoxy]benzoyl]indol-1-yl]butanoate

ethyl 4-[3-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)pentoxy]benzoyl]indol-1-yl]butanoate (PubChem CID 54504045) has the molecular formula C36H41NO4 and a molecular weight of 551.73 g/mol. Its IUPAC name is ethyl 4-[3-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)pentoxy]benzoyl]indol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)pentoxy]benzoyl]indol-1-yl]butanoate
PubChem CID54504045
Molecular FormulaC36H41NO4
Molecular Weight551.73 g/mol
Exact Mass551.30
IUPAC Nameethyl 4-[3-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)pentoxy]benzoyl]indol-1-yl]butanoate
SMILESCCCCC(Oc1ccc(C(=O)c2cn(CCCC(=O)OCC)c3ccccc23)cc1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C36H41NO4/c1-3-5-15-34(29-18-17-26-11-6-7-12-28(26)24-29)41-30-21-19-27(20-22-30)36(39)32-25-37(23-10-16-35(38)40-4-2)33-14-9-8-13-31(32)33/h8-9,13-14,17-22,24-25,34H,3-7,10-12,15-16,23H2,1-2H3
InChIKeyYELJPIILGGLWNG-UHFFFAOYSA-N
XLogP8.40
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.73
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[3-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)pentoxy]benzoyl]indol-1-yl]butanoate with MolForge

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Related Compounds

ethyl 4-[3-[4-[1-(4-chlorophenyl)pentoxy]benzoyl]indol-1-yl]butanoate
CID 54278881
ethyl 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]hexoxy]benzoyl]indol-1-yl]butanoate
CID 10897067
ethyl 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]octoxy]benzoyl]indol-1-yl]butanoate
CID 10864907
ethyl 4-[3-(4-methoxybenzoyl)indol-1-yl]butanoate
CID 10959466
4-[3-[4-[1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indol-1-yl]butanoic acid
CID 10940186
ethyl 4-[3-[4-[2,2-bis[4-(2-methylpropyl)phenyl]ethyl]benzoyl]indol-1-yl]butanoate
CID 19024837
4-[3-[4-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)pentoxy]benzoyl]indol-1-yl]butanoic acid
CID 56988647
ethyl 4-[3-[3-[bis[4-(2-methylpropyl)phenyl]methyl-methylamino]benzoyl]indol-1-yl]butanoate
CID 19024845
ethyl 4-(3-tridecanoylindol-1-yl)butanoate
CID 22400496
ethyl 4-(3-dodecanoylindol-1-yl)butanoate
CID 22400499
ethyl 4-[1-[4-[1-[4-(2-methylpropyl)phenyl]hexoxy]benzoyl]indolizin-3-yl]butanoate
CID 11071852
(4-methylphenyl)-(1-pentylindol-3-yl)methanone
CID 170857148

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)pentoxy]benzoyl]indol-1-yl]butanoate?
The IUPAC name of ethyl 4-[3-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)pentoxy]benzoyl]indol-1-yl]butanoate (CID 54504045) is ethyl 4-[3-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)pentoxy]benzoyl]indol-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[3-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)pentoxy]benzoyl]indol-1-yl]butanoate?
The canonical SMILES for ethyl 4-[3-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)pentoxy]benzoyl]indol-1-yl]butanoate is CCCCC(Oc1ccc(C(=O)c2cn(CCCC(=O)OCC)c3ccccc23)cc1)c1ccc2c(c1)CCCC2.
What is the InChIKey of ethyl 4-[3-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)pentoxy]benzoyl]indol-1-yl]butanoate?
The InChIKey is YELJPIILGGLWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41NO4/c1-3-5-15-34(29-18-17-26-11-6-7-12-28(26)24-29)41-30-21-19-27(20-22-30)36(39)32-25-37(23-10-16-35(38)40-4-2)33-14-9-8-13-31(32)33/h8-9,13-14,17-22,24-25,34H,3-7,10-12,15-16,23H2,1-2H3.
What are the key properties of ethyl 4-[3-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)pentoxy]benzoyl]indol-1-yl]butanoate?
ethyl 4-[3-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)pentoxy]benzoyl]indol-1-yl]butanoate has a molecular weight of 551.73 g/mol, XLogP of 8.40, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)pentoxy]benzoyl]indol-1-yl]butanoate is sourced from PubChem (CID 54504045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).