2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine

C30H27N5OS — CID 137087227

IUPAC2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCc1ccc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCCCC7)c6)cc45)cc23)s1
InChIInChI=1S/C30H27N5OS/c1-18-7-10-28(37-18)23-11-12-32-30-24(23)15-27(33-30)29-25-14-19(8-9-26(25)34-35-29)20-13-22(17-31-16-20)36-21-5-3-2-4-6-21/h7-17,21H,2-6H2,1H3,(H,32,33)(H,34,35)
InChIKeyRCWAUFYBGYOWTK-UHFFFAOYSA-N
MW505.65 g/mol
LogP7.92
Rot. Bonds5

About 2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine

2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 137087227) has the molecular formula C30H27N5OS and a molecular weight of 505.65 g/mol. Its IUPAC name is 2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID137087227
Molecular FormulaC30H27N5OS
Molecular Weight505.65 g/mol
Exact Mass505.19
IUPAC Name2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCc1ccc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCCCC7)c6)cc45)cc23)s1
InChIInChI=1S/C30H27N5OS/c1-18-7-10-28(37-18)23-11-12-32-30-24(23)15-27(33-30)29-25-14-19(8-9-26(25)34-35-29)20-13-22(17-31-16-20)36-21-5-3-2-4-6-21/h7-17,21H,2-6H2,1H3,(H,32,33)(H,34,35)
InChIKeyRCWAUFYBGYOWTK-UHFFFAOYSA-N
XLogP7.92
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.65
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine (CID 137087227) is 2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine is Cc1ccc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCCCC7)c6)cc45)cc23)s1.
What is the InChIKey of 2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is RCWAUFYBGYOWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5OS/c1-18-7-10-28(37-18)23-11-12-32-30-24(23)15-27(33-30)29-25-14-19(8-9-26(25)34-35-29)20-13-22(17-31-16-20)36-21-5-3-2-4-6-21/h7-17,21H,2-6H2,1H3,(H,32,33)(H,34,35).
What are the key properties of 2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine?
2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 505.65 g/mol, XLogP of 7.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 137087227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).