4-[[1-[(4-chlorophenyl)methyl]-5-fluoroindol-3-yl]-hydroxymethyl]-3-methylideneoxolan-2-one

C21H17ClFNO3 — CID 155532890

IUPAC4-[[1-[(4-chlorophenyl)methyl]-5-fluoroindol-3-yl]-hydroxymethyl]-3-methylideneoxolan-2-one
SMILESC=C1C(=O)OCC1C(O)c1cn(Cc2ccc(Cl)cc2)c2ccc(F)cc12
InChIInChI=1S/C21H17ClFNO3/c1-12-18(11-27-21(12)26)20(25)17-10-24(9-13-2-4-14(22)5-3-13)19-7-6-15(23)8-16(17)19/h2-8,10,18,20,25H,1,9,11H2
InChIKeyXQQGCELVBDUHMT-UHFFFAOYSA-N
MW385.82 g/mol
LogP4.24
Rot. Bonds4

About 4-[[1-[(4-chlorophenyl)methyl]-5-fluoroindol-3-yl]-hydroxymethyl]-3-methylideneoxolan-2-one

4-[[1-[(4-chlorophenyl)methyl]-5-fluoroindol-3-yl]-hydroxymethyl]-3-methylideneoxolan-2-one (PubChem CID 155532890) has the molecular formula C21H17ClFNO3 and a molecular weight of 385.82 g/mol. Its IUPAC name is 4-[[1-[(4-chlorophenyl)methyl]-5-fluoroindol-3-yl]-hydroxymethyl]-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name4-[[1-[(4-chlorophenyl)methyl]-5-fluoroindol-3-yl]-hydroxymethyl]-3-methylideneoxolan-2-one
PubChem CID155532890
Molecular FormulaC21H17ClFNO3
Molecular Weight385.82 g/mol
Exact Mass385.09
IUPAC Name4-[[1-[(4-chlorophenyl)methyl]-5-fluoroindol-3-yl]-hydroxymethyl]-3-methylideneoxolan-2-one
SMILESC=C1C(=O)OCC1C(O)c1cn(Cc2ccc(Cl)cc2)c2ccc(F)cc12
InChIInChI=1S/C21H17ClFNO3/c1-12-18(11-27-21(12)26)20(25)17-10-24(9-13-2-4-14(22)5-3-13)19-7-6-15(23)8-16(17)19/h2-8,10,18,20,25H,1,9,11H2
InChIKeyXQQGCELVBDUHMT-UHFFFAOYSA-N
XLogP4.24
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.82
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[5-chloro-1-(pyridin-4-ylmethyl)indol-3-yl]-hydroxymethyl]-3-methylideneoxolan-2-one
CID 155566043
1-benzyl-6-fluoroindole-3-carboxylic acid
CID 23073198
2-[1-[(4-chlorophenyl)methyl]-6-fluoroindol-3-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide
CID 23514120
(3R)-3-[3-(4-chlorophenoxy)phenyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-morpholin-4-ylpropan-1-one
CID 98443323
1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylic acid
CID 19914749
6-fluoro-4-oxo-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]quinoline-3-carboxylic acid
CID 56771912
1-benzyl-5-chloroindole-3-carboxylic acid
CID 10565097
1-[1-[(4-chlorophenyl)methyl]indol-3-yl]butan-1-ol
CID 11109797
2-[1-[[4-(aminomethyl)phenyl]methyl]-6-fluoro-4-oxoquinolin-3-yl]acetic acid
CID 174604292
1-[(4-chlorophenyl)methyl]-3-[(3-fluorophenyl)methylsulfonyl]indole
CID 43952954
6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 94674258
6-amino-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 118706084

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-chlorophenyl)methyl]-5-fluoroindol-3-yl]-hydroxymethyl]-3-methylideneoxolan-2-one?
The IUPAC name of 4-[[1-[(4-chlorophenyl)methyl]-5-fluoroindol-3-yl]-hydroxymethyl]-3-methylideneoxolan-2-one (CID 155532890) is 4-[[1-[(4-chlorophenyl)methyl]-5-fluoroindol-3-yl]-hydroxymethyl]-3-methylideneoxolan-2-one.
What is the SMILES notation for 4-[[1-[(4-chlorophenyl)methyl]-5-fluoroindol-3-yl]-hydroxymethyl]-3-methylideneoxolan-2-one?
The canonical SMILES for 4-[[1-[(4-chlorophenyl)methyl]-5-fluoroindol-3-yl]-hydroxymethyl]-3-methylideneoxolan-2-one is C=C1C(=O)OCC1C(O)c1cn(Cc2ccc(Cl)cc2)c2ccc(F)cc12.
What is the InChIKey of 4-[[1-[(4-chlorophenyl)methyl]-5-fluoroindol-3-yl]-hydroxymethyl]-3-methylideneoxolan-2-one?
The InChIKey is XQQGCELVBDUHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFNO3/c1-12-18(11-27-21(12)26)20(25)17-10-24(9-13-2-4-14(22)5-3-13)19-7-6-15(23)8-16(17)19/h2-8,10,18,20,25H,1,9,11H2.
What are the key properties of 4-[[1-[(4-chlorophenyl)methyl]-5-fluoroindol-3-yl]-hydroxymethyl]-3-methylideneoxolan-2-one?
4-[[1-[(4-chlorophenyl)methyl]-5-fluoroindol-3-yl]-hydroxymethyl]-3-methylideneoxolan-2-one has a molecular weight of 385.82 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4-chlorophenyl)methyl]-5-fluoroindol-3-yl]-hydroxymethyl]-3-methylideneoxolan-2-one is sourced from PubChem (CID 155532890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).