2-[(3,4-dichlorophenyl)sulfonyl-(2,3-dihydro-1H-indol-2-yl)methoxy]-1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)ethanone

C27H27Cl2N3O5S — CID 69322467

IUPAC2-[(3,4-dichlorophenyl)sulfonyl-(2,3-dihydro-1H-indol-2-yl)methoxy]-1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)ethanone
SMILESO=C(COC(C1Cc2ccccc2N1)S(=O)(=O)c1ccc(Cl)c(Cl)c1)N1CCC(O)(c2cccnc2)CC1
InChIInChI=1S/C27H27Cl2N3O5S/c28-21-8-7-20(15-22(21)29)38(35,36)26(24-14-18-4-1-2-6-23(18)31-24)37-17-25(33)32-12-9-27(34,10-13-32)19-5-3-11-30-16-19/h1-8,11,15-16,24,26,31,34H,9-10,12-14,17H2
InChIKeySFPKBMOHXBDWSH-UHFFFAOYSA-N
MW576.50 g/mol
LogP4.05
Rot. Bonds7

About 2-[(3,4-dichlorophenyl)sulfonyl-(2,3-dihydro-1H-indol-2-yl)methoxy]-1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)ethanone

2-[(3,4-dichlorophenyl)sulfonyl-(2,3-dihydro-1H-indol-2-yl)methoxy]-1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)ethanone (PubChem CID 69322467) has the molecular formula C27H27Cl2N3O5S and a molecular weight of 576.50 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)sulfonyl-(2,3-dihydro-1H-indol-2-yl)methoxy]-1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)sulfonyl-(2,3-dihydro-1H-indol-2-yl)methoxy]-1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)ethanone
PubChem CID69322467
Molecular FormulaC27H27Cl2N3O5S
Molecular Weight576.50 g/mol
Exact Mass575.10
IUPAC Name2-[(3,4-dichlorophenyl)sulfonyl-(2,3-dihydro-1H-indol-2-yl)methoxy]-1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)ethanone
SMILESO=C(COC(C1Cc2ccccc2N1)S(=O)(=O)c1ccc(Cl)c(Cl)c1)N1CCC(O)(c2cccnc2)CC1
InChIInChI=1S/C27H27Cl2N3O5S/c28-21-8-7-20(15-22(21)29)38(35,36)26(24-14-18-4-1-2-6-23(18)31-24)37-17-25(33)32-12-9-27(34,10-13-32)19-5-3-11-30-16-19/h1-8,11,15-16,24,26,31,34H,9-10,12-14,17H2
InChIKeySFPKBMOHXBDWSH-UHFFFAOYSA-N
XLogP4.05
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.50
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)sulfonyl-(2,3-dihydro-1H-indol-2-yl)methoxy]-1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[(3,4-dichlorophenyl)sulfonyl-(2,3-dihydro-1H-indol-2-yl)methoxy]-1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)ethanone (CID 69322467) is 2-[(3,4-dichlorophenyl)sulfonyl-(2,3-dihydro-1H-indol-2-yl)methoxy]-1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)sulfonyl-(2,3-dihydro-1H-indol-2-yl)methoxy]-1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(3,4-dichlorophenyl)sulfonyl-(2,3-dihydro-1H-indol-2-yl)methoxy]-1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)ethanone is O=C(COC(C1Cc2ccccc2N1)S(=O)(=O)c1ccc(Cl)c(Cl)c1)N1CCC(O)(c2cccnc2)CC1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)sulfonyl-(2,3-dihydro-1H-indol-2-yl)methoxy]-1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)ethanone?
The InChIKey is SFPKBMOHXBDWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N3O5S/c28-21-8-7-20(15-22(21)29)38(35,36)26(24-14-18-4-1-2-6-23(18)31-24)37-17-25(33)32-12-9-27(34,10-13-32)19-5-3-11-30-16-19/h1-8,11,15-16,24,26,31,34H,9-10,12-14,17H2.
What are the key properties of 2-[(3,4-dichlorophenyl)sulfonyl-(2,3-dihydro-1H-indol-2-yl)methoxy]-1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)ethanone?
2-[(3,4-dichlorophenyl)sulfonyl-(2,3-dihydro-1H-indol-2-yl)methoxy]-1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)ethanone has a molecular weight of 576.50 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)sulfonyl-(2,3-dihydro-1H-indol-2-yl)methoxy]-1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)ethanone is sourced from PubChem (CID 69322467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).