1-[5-(3,5-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-4-methyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol;2-methylpropane

C24H30Cl2N2O2S — CID 142105491

IUPAC1-[5-(3,5-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-4-methyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol;2-methylpropane
SMILESCC(C)C.Cc1c(C(C)O)c(CO)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H20Cl2N2O2S.C4H10/c1-12-19(13(2)26)18(11-25)24(10-14-3-5-23-6-4-14)20(12)27-17-8-15(21)7-16(22)9-17;1-4(2)3/h3-9,13,25-26H,10-11H2,1-2H3;4H,1-3H3
InChIKeyPCJRJHRGOLYMME-UHFFFAOYSA-N
MW481.49 g/mol
LogP6.91
Rot. Bonds6

About 1-[5-(3,5-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-4-methyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol;2-methylpropane

1-[5-(3,5-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-4-methyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol;2-methylpropane (PubChem CID 142105491) has the molecular formula C24H30Cl2N2O2S and a molecular weight of 481.49 g/mol. Its IUPAC name is 1-[5-(3,5-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-4-methyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol;2-methylpropane.

Molecular Properties

Compound Name1-[5-(3,5-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-4-methyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol;2-methylpropane
PubChem CID142105491
Molecular FormulaC24H30Cl2N2O2S
Molecular Weight481.49 g/mol
Exact Mass480.14
IUPAC Name1-[5-(3,5-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-4-methyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol;2-methylpropane
SMILESCC(C)C.Cc1c(C(C)O)c(CO)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H20Cl2N2O2S.C4H10/c1-12-19(13(2)26)18(11-25)24(10-14-3-5-23-6-4-14)20(12)27-17-8-15(21)7-16(22)9-17;1-4(2)3/h3-9,13,25-26H,10-11H2,1-2H3;4H,1-3H3
InChIKeyPCJRJHRGOLYMME-UHFFFAOYSA-N
XLogP6.91
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.49
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,5-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-4-methyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol;2-methylpropane?
The IUPAC name of 1-[5-(3,5-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-4-methyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol;2-methylpropane (CID 142105491) is 1-[5-(3,5-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-4-methyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol;2-methylpropane.
What is the SMILES notation for 1-[5-(3,5-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-4-methyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol;2-methylpropane?
The canonical SMILES for 1-[5-(3,5-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-4-methyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol;2-methylpropane is CC(C)C.Cc1c(C(C)O)c(CO)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-[5-(3,5-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-4-methyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol;2-methylpropane?
The InChIKey is PCJRJHRGOLYMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O2S.C4H10/c1-12-19(13(2)26)18(11-25)24(10-14-3-5-23-6-4-14)20(12)27-17-8-15(21)7-16(22)9-17;1-4(2)3/h3-9,13,25-26H,10-11H2,1-2H3;4H,1-3H3.
What are the key properties of 1-[5-(3,5-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-4-methyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol;2-methylpropane?
1-[5-(3,5-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-4-methyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol;2-methylpropane has a molecular weight of 481.49 g/mol, XLogP of 6.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,5-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-4-methyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol;2-methylpropane is sourced from PubChem (CID 142105491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).