3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole

C30H20FN5OS — CID 137283079

IUPAC3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole
SMILESFc1ccc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCc7ccccc7)c6)cc45)cc23)s1
InChIInChI=1S/C30H20FN5OS/c31-28-9-8-27(38-28)22-10-11-33-30-23(22)14-26(34-30)29-24-13-19(6-7-25(24)35-36-29)20-12-21(16-32-15-20)37-17-18-4-2-1-3-5-18/h1-16H,17H2,(H,33,34)(H,35,36)
InChIKeyRYNZVNKQSHQVTH-UHFFFAOYSA-N
MW517.59 g/mol
LogP7.61
Rot. Bonds6

About 3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole

3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole (PubChem CID 137283079) has the molecular formula C30H20FN5OS and a molecular weight of 517.59 g/mol. Its IUPAC name is 3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole.

Molecular Properties

Compound Name3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole
PubChem CID137283079
Molecular FormulaC30H20FN5OS
Molecular Weight517.59 g/mol
Exact Mass517.14
IUPAC Name3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole
SMILESFc1ccc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCc7ccccc7)c6)cc45)cc23)s1
InChIInChI=1S/C30H20FN5OS/c31-28-9-8-27(38-28)22-10-11-33-30-23(22)14-26(34-30)29-24-13-19(6-7-25(24)35-36-29)20-12-21(16-32-15-20)37-17-18-4-2-1-3-5-18/h1-16H,17H2,(H,33,34)(H,35,36)
InChIKeyRYNZVNKQSHQVTH-UHFFFAOYSA-N
XLogP7.61
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole?
The IUPAC name of 3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole (CID 137283079) is 3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole.
What is the SMILES notation for 3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole?
The canonical SMILES for 3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole is Fc1ccc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCc7ccccc7)c6)cc45)cc23)s1.
What is the InChIKey of 3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole?
The InChIKey is RYNZVNKQSHQVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20FN5OS/c31-28-9-8-27(38-28)22-10-11-33-30-23(22)14-26(34-30)29-24-13-19(6-7-25(24)35-36-29)20-12-21(16-32-15-20)37-17-18-4-2-1-3-5-18/h1-16H,17H2,(H,33,34)(H,35,36).
What are the key properties of 3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole?
3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole has a molecular weight of 517.59 g/mol, XLogP of 7.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole is sourced from PubChem (CID 137283079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).