ethyl 4-[3-[4-[1-(4-chlorophenyl)pentoxy]benzoyl]indol-1-yl]butanoate

C32H34ClNO4 — CID 54278881

IUPACethyl 4-[3-[4-[1-(4-chlorophenyl)pentoxy]benzoyl]indol-1-yl]butanoate
SMILESCCCCC(Oc1ccc(C(=O)c2cn(CCCC(=O)OCC)c3ccccc23)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C32H34ClNO4/c1-3-5-11-30(23-13-17-25(33)18-14-23)38-26-19-15-24(16-20-26)32(36)28-22-34(21-8-12-31(35)37-4-2)29-10-7-6-9-27(28)29/h6-7,9-10,13-20,22,30H,3-5,8,11-12,21H2,1-2H3
InChIKeyRPJKJAZJRHZUKR-UHFFFAOYSA-N
MW532.08 g/mol
LogP8.18
Rot. Bonds13

About ethyl 4-[3-[4-[1-(4-chlorophenyl)pentoxy]benzoyl]indol-1-yl]butanoate

ethyl 4-[3-[4-[1-(4-chlorophenyl)pentoxy]benzoyl]indol-1-yl]butanoate (PubChem CID 54278881) has the molecular formula C32H34ClNO4 and a molecular weight of 532.08 g/mol. Its IUPAC name is ethyl 4-[3-[4-[1-(4-chlorophenyl)pentoxy]benzoyl]indol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-[4-[1-(4-chlorophenyl)pentoxy]benzoyl]indol-1-yl]butanoate
PubChem CID54278881
Molecular FormulaC32H34ClNO4
Molecular Weight532.08 g/mol
Exact Mass531.22
IUPAC Nameethyl 4-[3-[4-[1-(4-chlorophenyl)pentoxy]benzoyl]indol-1-yl]butanoate
SMILESCCCCC(Oc1ccc(C(=O)c2cn(CCCC(=O)OCC)c3ccccc23)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C32H34ClNO4/c1-3-5-11-30(23-13-17-25(33)18-14-23)38-26-19-15-24(16-20-26)32(36)28-22-34(21-8-12-31(35)37-4-2)29-10-7-6-9-27(28)29/h6-7,9-10,13-20,22,30H,3-5,8,11-12,21H2,1-2H3
InChIKeyRPJKJAZJRHZUKR-UHFFFAOYSA-N
XLogP8.18
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.08
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]hexoxy]benzoyl]indol-1-yl]butanoate
CID 10897067
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CID 54504045
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
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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
ethyl 4-(3-tridecanoylindol-1-yl)butanoate
CID 22400496
ethyl 4-(3-dodecanoylindol-1-yl)butanoate
CID 22400499
(4-methylphenyl)-(1-pentylindol-3-yl)methanone
CID 170857148
ethyl 4-[3-(naphthalene-1-carbonyl)indol-1-yl]butanoate
CID 72948236
4-[3-(4-hexoxybenzoyl)indol-1-yl]butanoic acid
CID 54054546
4-[3-[4-[bis[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-1-yl]butanoic acid
CID 19024781

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[4-[1-(4-chlorophenyl)pentoxy]benzoyl]indol-1-yl]butanoate?
The IUPAC name of ethyl 4-[3-[4-[1-(4-chlorophenyl)pentoxy]benzoyl]indol-1-yl]butanoate (CID 54278881) is ethyl 4-[3-[4-[1-(4-chlorophenyl)pentoxy]benzoyl]indol-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[3-[4-[1-(4-chlorophenyl)pentoxy]benzoyl]indol-1-yl]butanoate?
The canonical SMILES for ethyl 4-[3-[4-[1-(4-chlorophenyl)pentoxy]benzoyl]indol-1-yl]butanoate is CCCCC(Oc1ccc(C(=O)c2cn(CCCC(=O)OCC)c3ccccc23)cc1)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-[3-[4-[1-(4-chlorophenyl)pentoxy]benzoyl]indol-1-yl]butanoate?
The InChIKey is RPJKJAZJRHZUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClNO4/c1-3-5-11-30(23-13-17-25(33)18-14-23)38-26-19-15-24(16-20-26)32(36)28-22-34(21-8-12-31(35)37-4-2)29-10-7-6-9-27(28)29/h6-7,9-10,13-20,22,30H,3-5,8,11-12,21H2,1-2H3.
What are the key properties of ethyl 4-[3-[4-[1-(4-chlorophenyl)pentoxy]benzoyl]indol-1-yl]butanoate?
ethyl 4-[3-[4-[1-(4-chlorophenyl)pentoxy]benzoyl]indol-1-yl]butanoate has a molecular weight of 532.08 g/mol, XLogP of 8.18, 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-(4-chlorophenyl)pentoxy]benzoyl]indol-1-yl]butanoate is sourced from PubChem (CID 54278881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).