[1-[(2-chlorophenyl)methyl]-5-methoxy-3-(2-methylsulfanylpyrimidin-5-yl)indol-2-yl]methanol

C22H20ClN3O2S — CID 118967096

IUPAC[1-[(2-chlorophenyl)methyl]-5-methoxy-3-(2-methylsulfanylpyrimidin-5-yl)indol-2-yl]methanol
SMILESCOc1ccc2c(c1)c(-c1cnc(SC)nc1)c(CO)n2Cc1ccccc1Cl
InChIInChI=1S/C22H20ClN3O2S/c1-28-16-7-8-19-17(9-16)21(15-10-24-22(29-2)25-11-15)20(13-27)26(19)12-14-5-3-4-6-18(14)23/h3-11,27H,12-13H2,1-2H3
InChIKeyFPLKKXWWFOHYDS-UHFFFAOYSA-N
MW425.94 g/mol
LogP5.02
Rot. Bonds6

About [1-[(2-chlorophenyl)methyl]-5-methoxy-3-(2-methylsulfanylpyrimidin-5-yl)indol-2-yl]methanol

[1-[(2-chlorophenyl)methyl]-5-methoxy-3-(2-methylsulfanylpyrimidin-5-yl)indol-2-yl]methanol (PubChem CID 118967096) has the molecular formula C22H20ClN3O2S and a molecular weight of 425.94 g/mol. Its IUPAC name is [1-[(2-chlorophenyl)methyl]-5-methoxy-3-(2-methylsulfanylpyrimidin-5-yl)indol-2-yl]methanol.

Molecular Properties

Compound Name[1-[(2-chlorophenyl)methyl]-5-methoxy-3-(2-methylsulfanylpyrimidin-5-yl)indol-2-yl]methanol
PubChem CID118967096
Molecular FormulaC22H20ClN3O2S
Molecular Weight425.94 g/mol
Exact Mass425.10
IUPAC Name[1-[(2-chlorophenyl)methyl]-5-methoxy-3-(2-methylsulfanylpyrimidin-5-yl)indol-2-yl]methanol
SMILESCOc1ccc2c(c1)c(-c1cnc(SC)nc1)c(CO)n2Cc1ccccc1Cl
InChIInChI=1S/C22H20ClN3O2S/c1-28-16-7-8-19-17(9-16)21(15-10-24-22(29-2)25-11-15)20(13-27)26(19)12-14-5-3-4-6-18(14)23/h3-11,27H,12-13H2,1-2H3
InChIKeyFPLKKXWWFOHYDS-UHFFFAOYSA-N
XLogP5.02
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.94
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-chlorophenyl)methyl]-5-methoxy-3-(2-methylsulfanylpyrimidin-5-yl)indol-2-yl]methanol?
The IUPAC name of [1-[(2-chlorophenyl)methyl]-5-methoxy-3-(2-methylsulfanylpyrimidin-5-yl)indol-2-yl]methanol (CID 118967096) is [1-[(2-chlorophenyl)methyl]-5-methoxy-3-(2-methylsulfanylpyrimidin-5-yl)indol-2-yl]methanol.
What is the SMILES notation for [1-[(2-chlorophenyl)methyl]-5-methoxy-3-(2-methylsulfanylpyrimidin-5-yl)indol-2-yl]methanol?
The canonical SMILES for [1-[(2-chlorophenyl)methyl]-5-methoxy-3-(2-methylsulfanylpyrimidin-5-yl)indol-2-yl]methanol is COc1ccc2c(c1)c(-c1cnc(SC)nc1)c(CO)n2Cc1ccccc1Cl.
What is the InChIKey of [1-[(2-chlorophenyl)methyl]-5-methoxy-3-(2-methylsulfanylpyrimidin-5-yl)indol-2-yl]methanol?
The InChIKey is FPLKKXWWFOHYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2S/c1-28-16-7-8-19-17(9-16)21(15-10-24-22(29-2)25-11-15)20(13-27)26(19)12-14-5-3-4-6-18(14)23/h3-11,27H,12-13H2,1-2H3.
What are the key properties of [1-[(2-chlorophenyl)methyl]-5-methoxy-3-(2-methylsulfanylpyrimidin-5-yl)indol-2-yl]methanol?
[1-[(2-chlorophenyl)methyl]-5-methoxy-3-(2-methylsulfanylpyrimidin-5-yl)indol-2-yl]methanol has a molecular weight of 425.94 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chlorophenyl)methyl]-5-methoxy-3-(2-methylsulfanylpyrimidin-5-yl)indol-2-yl]methanol is sourced from PubChem (CID 118967096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).