prop-2-enyl 1-[3-[4-(3-chlorophenyl)phenoxy]-2-hydroxypropyl]indole-5-carboxylate

C27H24ClNO4 — CID 46868774

IUPACprop-2-enyl 1-[3-[4-(3-chlorophenyl)phenoxy]-2-hydroxypropyl]indole-5-carboxylate
SMILESC=CCOC(=O)c1ccc2c(ccn2CC(O)COc2ccc(-c3cccc(Cl)c3)cc2)c1
InChIInChI=1S/C27H24ClNO4/c1-2-14-32-27(31)22-8-11-26-21(15-22)12-13-29(26)17-24(30)18-33-25-9-6-19(7-10-25)20-4-3-5-23(28)16-20/h2-13,15-16,24,30H,1,14,17-18H2
InChIKeyUXMZLHXSVVSSLC-UHFFFAOYSA-N
MW461.95 g/mol
LogP5.74
Rot. Bonds9

About prop-2-enyl 1-[3-[4-(3-chlorophenyl)phenoxy]-2-hydroxypropyl]indole-5-carboxylate

prop-2-enyl 1-[3-[4-(3-chlorophenyl)phenoxy]-2-hydroxypropyl]indole-5-carboxylate (PubChem CID 46868774) has the molecular formula C27H24ClNO4 and a molecular weight of 461.95 g/mol. Its IUPAC name is prop-2-enyl 1-[3-[4-(3-chlorophenyl)phenoxy]-2-hydroxypropyl]indole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-[3-[4-(3-chlorophenyl)phenoxy]-2-hydroxypropyl]indole-5-carboxylate
PubChem CID46868774
Molecular FormulaC27H24ClNO4
Molecular Weight461.95 g/mol
Exact Mass461.14
IUPAC Nameprop-2-enyl 1-[3-[4-(3-chlorophenyl)phenoxy]-2-hydroxypropyl]indole-5-carboxylate
SMILESC=CCOC(=O)c1ccc2c(ccn2CC(O)COc2ccc(-c3cccc(Cl)c3)cc2)c1
InChIInChI=1S/C27H24ClNO4/c1-2-14-32-27(31)22-8-11-26-21(15-22)12-13-29(26)17-24(30)18-33-25-9-6-19(7-10-25)20-4-3-5-23(28)16-20/h2-13,15-16,24,30H,1,14,17-18H2
InChIKeyUXMZLHXSVVSSLC-UHFFFAOYSA-N
XLogP5.74
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 1-[3-(4-decoxyphenoxy)-2-hydroxypropyl]indole-5-carboxylate
CID 11663639
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol;hydrochloride
CID 16807134
prop-2-enyl 3-phenylbenzoate
CID 22594829
prop-2-enyl 4-[2-hydroxy-3-[4-(5-phenylpentoxy)phenoxy]propoxy]benzoate
CID 10917976
2-[3-[4-[3-(4-chloro-2-cyanophenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid
CID 59218930
2-[3-[4-[3-(4-chloro-2-methylphenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid
CID 59219072
benzene;bis(prop-2-enyl) benzene-1,3-dicarboxylate
CID 175510564
3-(5-chloroindol-1-yl)-2-methylpropanamide
CID 116623102
(2-hydroxy-3-phenoxypropyl) naphthalene-2-carboxylate
CID 23569597
prop-2-enyl 4-(aminomethoxy)benzoate
CID 156663143
1-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-(dimethylamino)prop-2-en-1-one
CID 54427992
2-[3-[4-[3-[3-(chloromethyl)phenoxy]-2-hydroxypropoxy]phenyl]phenyl]acetic acid
CID 68634375

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1-[3-[4-(3-chlorophenyl)phenoxy]-2-hydroxypropyl]indole-5-carboxylate?
The IUPAC name of prop-2-enyl 1-[3-[4-(3-chlorophenyl)phenoxy]-2-hydroxypropyl]indole-5-carboxylate (CID 46868774) is prop-2-enyl 1-[3-[4-(3-chlorophenyl)phenoxy]-2-hydroxypropyl]indole-5-carboxylate.
What is the SMILES notation for prop-2-enyl 1-[3-[4-(3-chlorophenyl)phenoxy]-2-hydroxypropyl]indole-5-carboxylate?
The canonical SMILES for prop-2-enyl 1-[3-[4-(3-chlorophenyl)phenoxy]-2-hydroxypropyl]indole-5-carboxylate is C=CCOC(=O)c1ccc2c(ccn2CC(O)COc2ccc(-c3cccc(Cl)c3)cc2)c1.
What is the InChIKey of prop-2-enyl 1-[3-[4-(3-chlorophenyl)phenoxy]-2-hydroxypropyl]indole-5-carboxylate?
The InChIKey is UXMZLHXSVVSSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClNO4/c1-2-14-32-27(31)22-8-11-26-21(15-22)12-13-29(26)17-24(30)18-33-25-9-6-19(7-10-25)20-4-3-5-23(28)16-20/h2-13,15-16,24,30H,1,14,17-18H2.
What are the key properties of prop-2-enyl 1-[3-[4-(3-chlorophenyl)phenoxy]-2-hydroxypropyl]indole-5-carboxylate?
prop-2-enyl 1-[3-[4-(3-chlorophenyl)phenoxy]-2-hydroxypropyl]indole-5-carboxylate has a molecular weight of 461.95 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-[3-[4-(3-chlorophenyl)phenoxy]-2-hydroxypropyl]indole-5-carboxylate is sourced from PubChem (CID 46868774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).