2-[4-[4-[[5-[2-(1H-indol-4-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]ethanol

C27H29N5O3S — CID 69443023

IUPAC2-[4-[4-[[5-[2-(1H-indol-4-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]ethanol
SMILESO=S(=O)(c1ccc(Nc2ncc(C=Cc3cccc4[nH]ccc34)cn2)cc1)C1CCN(CCO)CC1
InChIInChI=1S/C27H29N5O3S/c33-17-16-32-14-11-24(12-15-32)36(34,35)23-8-6-22(7-9-23)31-27-29-18-20(19-30-27)4-5-21-2-1-3-26-25(21)10-13-28-26/h1-10,13,18-19,24,28,33H,11-12,14-17H2,(H,29,30,31)
InChIKeyUXANZFLVYRFTSM-UHFFFAOYSA-N
MW503.63 g/mol
LogP4.10
Rot. Bonds8

About 2-[4-[4-[[5-[2-(1H-indol-4-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]ethanol

2-[4-[4-[[5-[2-(1H-indol-4-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]ethanol (PubChem CID 69443023) has the molecular formula C27H29N5O3S and a molecular weight of 503.63 g/mol. Its IUPAC name is 2-[4-[4-[[5-[2-(1H-indol-4-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-[[5-[2-(1H-indol-4-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]ethanol
PubChem CID69443023
Molecular FormulaC27H29N5O3S
Molecular Weight503.63 g/mol
Exact Mass503.20
IUPAC Name2-[4-[4-[[5-[2-(1H-indol-4-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]ethanol
SMILESO=S(=O)(c1ccc(Nc2ncc(C=Cc3cccc4[nH]ccc34)cn2)cc1)C1CCN(CCO)CC1
InChIInChI=1S/C27H29N5O3S/c33-17-16-32-14-11-24(12-15-32)36(34,35)23-8-6-22(7-9-23)31-27-29-18-20(19-30-27)4-5-21-2-1-3-26-25(21)10-13-28-26/h1-10,13,18-19,24,28,33H,11-12,14-17H2,(H,29,30,31)
InChIKeyUXANZFLVYRFTSM-UHFFFAOYSA-N
XLogP4.10
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[5-[2-(1H-indol-4-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]ethanol?
The IUPAC name of 2-[4-[4-[[5-[2-(1H-indol-4-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]ethanol (CID 69443023) is 2-[4-[4-[[5-[2-(1H-indol-4-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-[[5-[2-(1H-indol-4-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-[[5-[2-(1H-indol-4-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]ethanol is O=S(=O)(c1ccc(Nc2ncc(C=Cc3cccc4[nH]ccc34)cn2)cc1)C1CCN(CCO)CC1.
What is the InChIKey of 2-[4-[4-[[5-[2-(1H-indol-4-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]ethanol?
The InChIKey is UXANZFLVYRFTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3S/c33-17-16-32-14-11-24(12-15-32)36(34,35)23-8-6-22(7-9-23)31-27-29-18-20(19-30-27)4-5-21-2-1-3-26-25(21)10-13-28-26/h1-10,13,18-19,24,28,33H,11-12,14-17H2,(H,29,30,31).
What are the key properties of 2-[4-[4-[[5-[2-(1H-indol-4-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]ethanol?
2-[4-[4-[[5-[2-(1H-indol-4-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]ethanol has a molecular weight of 503.63 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[5-[2-(1H-indol-4-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]ethanol is sourced from PubChem (CID 69443023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).