cis-(1S,3R)-3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]cyclopentan-1-ol

C16H15Cl2N3O2 — CID 170426615

IUPACcis-(1S,3R)-3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]cyclopentan-1-ol
SMILESO[C@H]1CC[C@@H](Oc2cc(Cl)c(Cl)c3[nH]cc(-c4cn[nH]c4)c23)C1
InChIInChI=1S/C16H15Cl2N3O2/c17-12-4-13(23-10-2-1-9(22)3-10)14-11(8-5-20-21-6-8)7-19-16(14)15(12)18/h4-7,9-10,19,22H,1-3H2,(H,20,21)/t9-,10+/m0/s1
InChIKeyQWKMESLNROFTIU-VHSXEESVSA-N
MW352.22 g/mol
LogP4.16
Rot. Bonds3

About cis-(1S,3R)-3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]cyclopentan-1-ol

cis-(1S,3R)-3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]cyclopentan-1-ol (PubChem CID 170426615) has the molecular formula C16H15Cl2N3O2 and a molecular weight of 352.22 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]cyclopentan-1-ol.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]cyclopentan-1-ol
PubChem CID170426615
Molecular FormulaC16H15Cl2N3O2
Molecular Weight352.22 g/mol
Exact Mass351.05
IUPAC Namecis-(1S,3R)-3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]cyclopentan-1-ol
SMILESO[C@H]1CC[C@@H](Oc2cc(Cl)c(Cl)c3[nH]cc(-c4cn[nH]c4)c23)C1
InChIInChI=1S/C16H15Cl2N3O2/c17-12-4-13(23-10-2-1-9(22)3-10)14-11(8-5-20-21-6-8)7-19-16(14)15(12)18/h4-7,9-10,19,22H,1-3H2,(H,20,21)/t9-,10+/m0/s1
InChIKeyQWKMESLNROFTIU-VHSXEESVSA-N
XLogP4.16
TPSA73.93 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]cyclopentan-1-ol?
The IUPAC name of cis-(1S,3R)-3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]cyclopentan-1-ol (CID 170426615) is cis-(1S,3R)-3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]cyclopentan-1-ol.
What is the SMILES notation for cis-(1S,3R)-3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]cyclopentan-1-ol?
The canonical SMILES for cis-(1S,3R)-3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]cyclopentan-1-ol is O[C@H]1CC[C@@H](Oc2cc(Cl)c(Cl)c3[nH]cc(-c4cn[nH]c4)c23)C1.
What is the InChIKey of cis-(1S,3R)-3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]cyclopentan-1-ol?
The InChIKey is QWKMESLNROFTIU-VHSXEESVSA-N. The full InChI is InChI=1S/C16H15Cl2N3O2/c17-12-4-13(23-10-2-1-9(22)3-10)14-11(8-5-20-21-6-8)7-19-16(14)15(12)18/h4-7,9-10,19,22H,1-3H2,(H,20,21)/t9-,10+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]cyclopentan-1-ol?
cis-(1S,3R)-3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]cyclopentan-1-ol has a molecular weight of 352.22 g/mol, XLogP of 4.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]cyclopentan-1-ol is sourced from PubChem (CID 170426615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).