1-[5-(3-chlorocyclohepta-2,4,6-trien-1-yl)sulfanyl-2-(hydroxymethyl)-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol

C23H27ClN2O2S — CID 142105574

IUPAC1-[5-(3-chlorocyclohepta-2,4,6-trien-1-yl)sulfanyl-2-(hydroxymethyl)-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol
SMILESCC(C)c1c(C(C)O)c(CO)n(Cc2ccncc2)c1SC1C=CC=CC(Cl)=C1
InChIInChI=1S/C23H27ClN2O2S/c1-15(2)21-22(16(3)28)20(14-27)26(13-17-8-10-25-11-9-17)23(21)29-19-7-5-4-6-18(24)12-19/h4-12,15-16,19,27-28H,13-14H2,1-3H3
InChIKeyKGMUMOJDNAQDBY-UHFFFAOYSA-N
MW431.00 g/mol
LogP5.31
Rot. Bonds7

About 1-[5-(3-chlorocyclohepta-2,4,6-trien-1-yl)sulfanyl-2-(hydroxymethyl)-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol

1-[5-(3-chlorocyclohepta-2,4,6-trien-1-yl)sulfanyl-2-(hydroxymethyl)-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol (PubChem CID 142105574) has the molecular formula C23H27ClN2O2S and a molecular weight of 431.00 g/mol. Its IUPAC name is 1-[5-(3-chlorocyclohepta-2,4,6-trien-1-yl)sulfanyl-2-(hydroxymethyl)-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol.

Molecular Properties

Compound Name1-[5-(3-chlorocyclohepta-2,4,6-trien-1-yl)sulfanyl-2-(hydroxymethyl)-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol
PubChem CID142105574
Molecular FormulaC23H27ClN2O2S
Molecular Weight431.00 g/mol
Exact Mass430.15
IUPAC Name1-[5-(3-chlorocyclohepta-2,4,6-trien-1-yl)sulfanyl-2-(hydroxymethyl)-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol
SMILESCC(C)c1c(C(C)O)c(CO)n(Cc2ccncc2)c1SC1C=CC=CC(Cl)=C1
InChIInChI=1S/C23H27ClN2O2S/c1-15(2)21-22(16(3)28)20(14-27)26(13-17-8-10-25-11-9-17)23(21)29-19-7-5-4-6-18(24)12-19/h4-12,15-16,19,27-28H,13-14H2,1-3H3
InChIKeyKGMUMOJDNAQDBY-UHFFFAOYSA-N
XLogP5.31
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.00
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[5-(3-chlorocyclohepta-2,4,6-trien-1-yl)sulfanyl-2-(hydroxymethyl)-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chlorocyclohepta-2,4,6-trien-1-yl)sulfanyl-2-(hydroxymethyl)-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol?
The IUPAC name of 1-[5-(3-chlorocyclohepta-2,4,6-trien-1-yl)sulfanyl-2-(hydroxymethyl)-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol (CID 142105574) is 1-[5-(3-chlorocyclohepta-2,4,6-trien-1-yl)sulfanyl-2-(hydroxymethyl)-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol.
What is the SMILES notation for 1-[5-(3-chlorocyclohepta-2,4,6-trien-1-yl)sulfanyl-2-(hydroxymethyl)-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol?
The canonical SMILES for 1-[5-(3-chlorocyclohepta-2,4,6-trien-1-yl)sulfanyl-2-(hydroxymethyl)-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol is CC(C)c1c(C(C)O)c(CO)n(Cc2ccncc2)c1SC1C=CC=CC(Cl)=C1.
What is the InChIKey of 1-[5-(3-chlorocyclohepta-2,4,6-trien-1-yl)sulfanyl-2-(hydroxymethyl)-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol?
The InChIKey is KGMUMOJDNAQDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O2S/c1-15(2)21-22(16(3)28)20(14-27)26(13-17-8-10-25-11-9-17)23(21)29-19-7-5-4-6-18(24)12-19/h4-12,15-16,19,27-28H,13-14H2,1-3H3.
What are the key properties of 1-[5-(3-chlorocyclohepta-2,4,6-trien-1-yl)sulfanyl-2-(hydroxymethyl)-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol?
1-[5-(3-chlorocyclohepta-2,4,6-trien-1-yl)sulfanyl-2-(hydroxymethyl)-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol has a molecular weight of 431.00 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chlorocyclohepta-2,4,6-trien-1-yl)sulfanyl-2-(hydroxymethyl)-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol is sourced from PubChem (CID 142105574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).