(5R)-5-[(3-iodo-2H-indazol-5-yl)oxy]-5,6,7,8-tetrahydroquinoline-2-carbonitrile

C17H13IN4O — CID 166727956

IUPAC(5R)-5-[(3-iodo-2H-indazol-5-yl)oxy]-5,6,7,8-tetrahydroquinoline-2-carbonitrile
SMILESN#Cc1ccc2c(n1)CCC[C@H]2Oc1ccc2n[nH]c(I)c2c1
InChIInChI=1S/C17H13IN4O/c18-17-13-8-11(5-7-15(13)21-22-17)23-16-3-1-2-14-12(16)6-4-10(9-19)20-14/h4-8,16H,1-3H2,(H,21,22)/t16-/m1/s1
InChIKeyUFCHTDCWGLZFMP-MRXNPFEDSA-N
MW416.22 g/mol
LogP3.89
Rot. Bonds2

About (5R)-5-[(3-iodo-2H-indazol-5-yl)oxy]-5,6,7,8-tetrahydroquinoline-2-carbonitrile

(5R)-5-[(3-iodo-2H-indazol-5-yl)oxy]-5,6,7,8-tetrahydroquinoline-2-carbonitrile (PubChem CID 166727956) has the molecular formula C17H13IN4O and a molecular weight of 416.22 g/mol. Its IUPAC name is (5R)-5-[(3-iodo-2H-indazol-5-yl)oxy]-5,6,7,8-tetrahydroquinoline-2-carbonitrile.

Molecular Properties

Compound Name(5R)-5-[(3-iodo-2H-indazol-5-yl)oxy]-5,6,7,8-tetrahydroquinoline-2-carbonitrile
PubChem CID166727956
Molecular FormulaC17H13IN4O
Molecular Weight416.22 g/mol
Exact Mass416.01
IUPAC Name(5R)-5-[(3-iodo-2H-indazol-5-yl)oxy]-5,6,7,8-tetrahydroquinoline-2-carbonitrile
SMILESN#Cc1ccc2c(n1)CCC[C@H]2Oc1ccc2n[nH]c(I)c2c1
InChIInChI=1S/C17H13IN4O/c18-17-13-8-11(5-7-15(13)21-22-17)23-16-3-1-2-14-12(16)6-4-10(9-19)20-14/h4-8,16H,1-3H2,(H,21,22)/t16-/m1/s1
InChIKeyUFCHTDCWGLZFMP-MRXNPFEDSA-N
XLogP3.89
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.22
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(3-iodo-2H-indazol-5-yl)oxy]-5,6,7,8-tetrahydroquinoline-2-carbonitrile?
The IUPAC name of (5R)-5-[(3-iodo-2H-indazol-5-yl)oxy]-5,6,7,8-tetrahydroquinoline-2-carbonitrile (CID 166727956) is (5R)-5-[(3-iodo-2H-indazol-5-yl)oxy]-5,6,7,8-tetrahydroquinoline-2-carbonitrile.
What is the SMILES notation for (5R)-5-[(3-iodo-2H-indazol-5-yl)oxy]-5,6,7,8-tetrahydroquinoline-2-carbonitrile?
The canonical SMILES for (5R)-5-[(3-iodo-2H-indazol-5-yl)oxy]-5,6,7,8-tetrahydroquinoline-2-carbonitrile is N#Cc1ccc2c(n1)CCC[C@H]2Oc1ccc2n[nH]c(I)c2c1.
What is the InChIKey of (5R)-5-[(3-iodo-2H-indazol-5-yl)oxy]-5,6,7,8-tetrahydroquinoline-2-carbonitrile?
The InChIKey is UFCHTDCWGLZFMP-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H13IN4O/c18-17-13-8-11(5-7-15(13)21-22-17)23-16-3-1-2-14-12(16)6-4-10(9-19)20-14/h4-8,16H,1-3H2,(H,21,22)/t16-/m1/s1.
What are the key properties of (5R)-5-[(3-iodo-2H-indazol-5-yl)oxy]-5,6,7,8-tetrahydroquinoline-2-carbonitrile?
(5R)-5-[(3-iodo-2H-indazol-5-yl)oxy]-5,6,7,8-tetrahydroquinoline-2-carbonitrile has a molecular weight of 416.22 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(3-iodo-2H-indazol-5-yl)oxy]-5,6,7,8-tetrahydroquinoline-2-carbonitrile is sourced from PubChem (CID 166727956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).