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

C22H24Cl2N2OS — CID 20727034

IUPAC1-[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol
SMILESCc1c(C(C)O)c(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1
InChIInChI=1S/C22H24Cl2N2OS/c1-13(2)20-21(15(4)27)14(3)26(12-16-5-7-25-8-6-16)22(20)28-19-10-17(23)9-18(24)11-19/h5-11,13,15,27H,12H2,1-4H3
InChIKeyMXMGSEUUQVLINQ-UHFFFAOYSA-N
MW435.42 g/mol
LogP6.87
Rot. Bonds6

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

1-[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol (PubChem CID 20727034) has the molecular formula C22H24Cl2N2OS and a molecular weight of 435.42 g/mol. Its IUPAC name is 1-[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol.

Molecular Properties

Compound Name1-[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol
PubChem CID20727034
Molecular FormulaC22H24Cl2N2OS
Molecular Weight435.42 g/mol
Exact Mass434.10
IUPAC Name1-[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol
SMILESCc1c(C(C)O)c(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1
InChIInChI=1S/C22H24Cl2N2OS/c1-13(2)20-21(15(4)27)14(3)26(12-16-5-7-25-8-6-16)22(20)28-19-10-17(23)9-18(24)11-19/h5-11,13,15,27H,12H2,1-4H3
InChIKeyMXMGSEUUQVLINQ-UHFFFAOYSA-N
XLogP6.87
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.42
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol?
The IUPAC name of 1-[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol (CID 20727034) is 1-[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol.
What is the SMILES notation for 1-[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol?
The canonical SMILES for 1-[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol is Cc1c(C(C)O)c(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1.
What is the InChIKey of 1-[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol?
The InChIKey is MXMGSEUUQVLINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2OS/c1-13(2)20-21(15(4)27)14(3)26(12-16-5-7-25-8-6-16)22(20)28-19-10-17(23)9-18(24)11-19/h5-11,13,15,27H,12H2,1-4H3.
What are the key properties of 1-[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol?
1-[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol has a molecular weight of 435.42 g/mol, XLogP of 6.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol is sourced from PubChem (CID 20727034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).