[1-[(2-chlorophenyl)methyl]-3-(2-methylsulfanylpyrimidin-5-yl)-6-propan-2-yloxyindol-2-yl]methanol

C24H24ClN3O2S — CID 118967144

IUPAC[1-[(2-chlorophenyl)methyl]-3-(2-methylsulfanylpyrimidin-5-yl)-6-propan-2-yloxyindol-2-yl]methanol
SMILESCSc1ncc(-c2c(CO)n(Cc3ccccc3Cl)c3cc(OC(C)C)ccc23)cn1
InChIInChI=1S/C24H24ClN3O2S/c1-15(2)30-18-8-9-19-21(10-18)28(13-16-6-4-5-7-20(16)25)22(14-29)23(19)17-11-26-24(31-3)27-12-17/h4-12,15,29H,13-14H2,1-3H3
InChIKeyXAAQNXNVRUUIDP-UHFFFAOYSA-N
MW454.00 g/mol
LogP5.80
Rot. Bonds7

About [1-[(2-chlorophenyl)methyl]-3-(2-methylsulfanylpyrimidin-5-yl)-6-propan-2-yloxyindol-2-yl]methanol

[1-[(2-chlorophenyl)methyl]-3-(2-methylsulfanylpyrimidin-5-yl)-6-propan-2-yloxyindol-2-yl]methanol (PubChem CID 118967144) has the molecular formula C24H24ClN3O2S and a molecular weight of 454.00 g/mol. Its IUPAC name is [1-[(2-chlorophenyl)methyl]-3-(2-methylsulfanylpyrimidin-5-yl)-6-propan-2-yloxyindol-2-yl]methanol.

Molecular Properties

Compound Name[1-[(2-chlorophenyl)methyl]-3-(2-methylsulfanylpyrimidin-5-yl)-6-propan-2-yloxyindol-2-yl]methanol
PubChem CID118967144
Molecular FormulaC24H24ClN3O2S
Molecular Weight454.00 g/mol
Exact Mass453.13
IUPAC Name[1-[(2-chlorophenyl)methyl]-3-(2-methylsulfanylpyrimidin-5-yl)-6-propan-2-yloxyindol-2-yl]methanol
SMILESCSc1ncc(-c2c(CO)n(Cc3ccccc3Cl)c3cc(OC(C)C)ccc23)cn1
InChIInChI=1S/C24H24ClN3O2S/c1-15(2)30-18-8-9-19-21(10-18)28(13-16-6-4-5-7-20(16)25)22(14-29)23(19)17-11-26-24(31-3)27-12-17/h4-12,15,29H,13-14H2,1-3H3
InChIKeyXAAQNXNVRUUIDP-UHFFFAOYSA-N
XLogP5.80
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.00
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[(2-chlorophenyl)methyl]-3-(2-fluoropyrimidin-5-yl)-5-methoxyindol-2-yl]methanol
CID 118967097
[1-benzyl-3-(6-methoxy-3-pyridinyl)-6-propan-2-yloxyindol-2-yl]methanol
CID 118967156
[1-[(2-chlorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-(trifluoromethoxy)indol-2-yl]methanol
CID 118967091
[1-[(2-chlorophenyl)methyl]-3-(2-fluoropyrimidin-5-yl)-5-methoxyindol-2-yl]methanol;[1-[(2-chlorophenyl)methyl]-5-methoxy-3-(2-methoxypyrimidin-5-yl)indol-2-yl]methanol;[1-[(2-chlorophenyl)methyl]-5-methoxy-3-pyrimidin-5-ylindol-2-yl]methanol;[1-[(2-fluoro-4-methylphenyl)methyl]-5-methoxy-3-(2-methoxypyrimidin-5-yl)indol-2-yl]methanol
CID 161335033
[1-[(2-chlorophenyl)methyl]-3-phenyl-5-(trifluoromethyl)indol-2-yl]methanol
CID 140928472
methyl 1-[(2-chlorophenyl)methyl]-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylate
CID 22627324
1-[(2-chlorophenyl)methyl]-3-hydroxy-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110582236
methyl 1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylate
CID 10137253
1-[(2-chlorophenyl)methyl]-4-propan-2-yloxyindole
CID 83165469
1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylic acid
CID 10223376
[1-[(2-chlorophenyl)methyl]-3-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-(trifluoromethyl)indol-2-yl]methanol
CID 118971362
N-[(2-chlorophenyl)methyl]-N'-(4-propan-2-yloxyphenyl)propanediamide
CID 108946631

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chlorophenyl)methyl]-3-(2-methylsulfanylpyrimidin-5-yl)-6-propan-2-yloxyindol-2-yl]methanol?
The IUPAC name of [1-[(2-chlorophenyl)methyl]-3-(2-methylsulfanylpyrimidin-5-yl)-6-propan-2-yloxyindol-2-yl]methanol (CID 118967144) is [1-[(2-chlorophenyl)methyl]-3-(2-methylsulfanylpyrimidin-5-yl)-6-propan-2-yloxyindol-2-yl]methanol.
What is the SMILES notation for [1-[(2-chlorophenyl)methyl]-3-(2-methylsulfanylpyrimidin-5-yl)-6-propan-2-yloxyindol-2-yl]methanol?
The canonical SMILES for [1-[(2-chlorophenyl)methyl]-3-(2-methylsulfanylpyrimidin-5-yl)-6-propan-2-yloxyindol-2-yl]methanol is CSc1ncc(-c2c(CO)n(Cc3ccccc3Cl)c3cc(OC(C)C)ccc23)cn1.
What is the InChIKey of [1-[(2-chlorophenyl)methyl]-3-(2-methylsulfanylpyrimidin-5-yl)-6-propan-2-yloxyindol-2-yl]methanol?
The InChIKey is XAAQNXNVRUUIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2S/c1-15(2)30-18-8-9-19-21(10-18)28(13-16-6-4-5-7-20(16)25)22(14-29)23(19)17-11-26-24(31-3)27-12-17/h4-12,15,29H,13-14H2,1-3H3.
What are the key properties of [1-[(2-chlorophenyl)methyl]-3-(2-methylsulfanylpyrimidin-5-yl)-6-propan-2-yloxyindol-2-yl]methanol?
[1-[(2-chlorophenyl)methyl]-3-(2-methylsulfanylpyrimidin-5-yl)-6-propan-2-yloxyindol-2-yl]methanol has a molecular weight of 454.00 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chlorophenyl)methyl]-3-(2-methylsulfanylpyrimidin-5-yl)-6-propan-2-yloxyindol-2-yl]methanol is sourced from PubChem (CID 118967144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).