[1-butyl-5-(4-chlorophenoxy)indol-3-yl]-(4-hydroxyphenyl)methanone

C25H22ClNO3 — CID 142720887

IUPAC[1-butyl-5-(4-chlorophenoxy)indol-3-yl]-(4-hydroxyphenyl)methanone
SMILESCCCCn1cc(C(=O)c2ccc(O)cc2)c2cc(Oc3ccc(Cl)cc3)ccc21
InChIInChI=1S/C25H22ClNO3/c1-2-3-14-27-16-23(25(29)17-4-8-19(28)9-5-17)22-15-21(12-13-24(22)27)30-20-10-6-18(26)7-11-20/h4-13,15-16,28H,2-3,14H2,1H3
InChIKeyCSDGMRPLXWGJOJ-UHFFFAOYSA-N
MW419.91 g/mol
LogP6.82
Rot. Bonds7

About [1-butyl-5-(4-chlorophenoxy)indol-3-yl]-(4-hydroxyphenyl)methanone

[1-butyl-5-(4-chlorophenoxy)indol-3-yl]-(4-hydroxyphenyl)methanone (PubChem CID 142720887) has the molecular formula C25H22ClNO3 and a molecular weight of 419.91 g/mol. Its IUPAC name is [1-butyl-5-(4-chlorophenoxy)indol-3-yl]-(4-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[1-butyl-5-(4-chlorophenoxy)indol-3-yl]-(4-hydroxyphenyl)methanone
PubChem CID142720887
Molecular FormulaC25H22ClNO3
Molecular Weight419.91 g/mol
Exact Mass419.13
IUPAC Name[1-butyl-5-(4-chlorophenoxy)indol-3-yl]-(4-hydroxyphenyl)methanone
SMILESCCCCn1cc(C(=O)c2ccc(O)cc2)c2cc(Oc3ccc(Cl)cc3)ccc21
InChIInChI=1S/C25H22ClNO3/c1-2-3-14-27-16-23(25(29)17-4-8-19(28)9-5-17)22-15-21(12-13-24(22)27)30-20-10-6-18(26)7-11-20/h4-13,15-16,28H,2-3,14H2,1H3
InChIKeyCSDGMRPLXWGJOJ-UHFFFAOYSA-N
XLogP6.82
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-butyl-5-(4-chlorophenoxy)indol-3-yl]-(4-hydroxyphenyl)methanone?
The IUPAC name of [1-butyl-5-(4-chlorophenoxy)indol-3-yl]-(4-hydroxyphenyl)methanone (CID 142720887) is [1-butyl-5-(4-chlorophenoxy)indol-3-yl]-(4-hydroxyphenyl)methanone.
What is the SMILES notation for [1-butyl-5-(4-chlorophenoxy)indol-3-yl]-(4-hydroxyphenyl)methanone?
The canonical SMILES for [1-butyl-5-(4-chlorophenoxy)indol-3-yl]-(4-hydroxyphenyl)methanone is CCCCn1cc(C(=O)c2ccc(O)cc2)c2cc(Oc3ccc(Cl)cc3)ccc21.
What is the InChIKey of [1-butyl-5-(4-chlorophenoxy)indol-3-yl]-(4-hydroxyphenyl)methanone?
The InChIKey is CSDGMRPLXWGJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO3/c1-2-3-14-27-16-23(25(29)17-4-8-19(28)9-5-17)22-15-21(12-13-24(22)27)30-20-10-6-18(26)7-11-20/h4-13,15-16,28H,2-3,14H2,1H3.
What are the key properties of [1-butyl-5-(4-chlorophenoxy)indol-3-yl]-(4-hydroxyphenyl)methanone?
[1-butyl-5-(4-chlorophenoxy)indol-3-yl]-(4-hydroxyphenyl)methanone has a molecular weight of 419.91 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butyl-5-(4-chlorophenoxy)indol-3-yl]-(4-hydroxyphenyl)methanone is sourced from PubChem (CID 142720887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).