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

C16H16Cl2N4O — CID 170426624

IUPACcis-(1S,3R)-3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]cyclopentan-1-ol
SMILESO[C@H]1CC[C@@H](Nc2cc(Cl)c(Cl)c3[nH]cc(-c4cn[nH]c4)c23)C1
InChIInChI=1S/C16H16Cl2N4O/c17-12-4-13(22-9-1-2-10(23)3-9)14-11(8-5-20-21-6-8)7-19-16(14)15(12)18/h4-7,9-10,19,22-23H,1-3H2,(H,20,21)/t9-,10+/m1/s1
InChIKeyCIOCNYRHKGJBMO-ZJUUUORDSA-N
MW351.24 g/mol
LogP4.19
Rot. Bonds3

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

cis-(1S,3R)-3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]cyclopentan-1-ol (PubChem CID 170426624) has the molecular formula C16H16Cl2N4O and a molecular weight of 351.24 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]cyclopentan-1-ol.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]cyclopentan-1-ol
PubChem CID170426624
Molecular FormulaC16H16Cl2N4O
Molecular Weight351.24 g/mol
Exact Mass350.07
IUPAC Namecis-(1S,3R)-3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]cyclopentan-1-ol
SMILESO[C@H]1CC[C@@H](Nc2cc(Cl)c(Cl)c3[nH]cc(-c4cn[nH]c4)c23)C1
InChIInChI=1S/C16H16Cl2N4O/c17-12-4-13(22-9-1-2-10(23)3-9)14-11(8-5-20-21-6-8)7-19-16(14)15(12)18/h4-7,9-10,19,22-23H,1-3H2,(H,20,21)/t9-,10+/m1/s1
InChIKeyCIOCNYRHKGJBMO-ZJUUUORDSA-N
XLogP4.19
TPSA76.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

US20230391786, Example 170
CID 170426687
US20230391786, Example 123
CID 170426818
US20230391786, Example 225
CID 170426951
US20230391786, Example 122
CID 170427066
US20230391786, Example 186
CID 170427139
US20230391786, Example 208
CID 170427473
US20230391786, Example 171
CID 170427560
US20230391786, Example 187
CID 170427620
US20230391786, Example 169
CID 170427659
US20230391786, Example 188
CID 170427672
US20230391786, Example 177
CID 170426522
US20230391786, Example 205
CID 170426614

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]amino]cyclopentan-1-ol?
The IUPAC name of cis-(1S,3R)-3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]cyclopentan-1-ol (CID 170426624) is cis-(1S,3R)-3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]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]amino]cyclopentan-1-ol?
The canonical SMILES for cis-(1S,3R)-3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]cyclopentan-1-ol is O[C@H]1CC[C@@H](Nc2cc(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]amino]cyclopentan-1-ol?
The InChIKey is CIOCNYRHKGJBMO-ZJUUUORDSA-N. The full InChI is InChI=1S/C16H16Cl2N4O/c17-12-4-13(22-9-1-2-10(23)3-9)14-11(8-5-20-21-6-8)7-19-16(14)15(12)18/h4-7,9-10,19,22-23H,1-3H2,(H,20,21)/t9-,10+/m1/s1.
What are the key properties of cis-(1S,3R)-3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]cyclopentan-1-ol?
cis-(1S,3R)-3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]cyclopentan-1-ol has a molecular weight of 351.24 g/mol, XLogP of 4.19, 3 rotatable bonds, 4 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]amino]cyclopentan-1-ol is sourced from PubChem (CID 170426624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).