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

C31H23N5OS — CID 137111893

IUPAC3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole
SMILESCc1ccc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCc7ccccc7)c6)cc45)cc23)s1
InChIInChI=1S/C31H23N5OS/c1-19-7-10-29(38-19)24-11-12-33-31-25(24)15-28(34-31)30-26-14-21(8-9-27(26)35-36-30)22-13-23(17-32-16-22)37-18-20-5-3-2-4-6-20/h2-17H,18H2,1H3,(H,33,34)(H,35,36)
InChIKeyBDDBJMKNGWENKN-UHFFFAOYSA-N
MW513.63 g/mol
LogP7.78
Rot. Bonds6

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

3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole (PubChem CID 137111893) has the molecular formula C31H23N5OS and a molecular weight of 513.63 g/mol. Its IUPAC name is 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole.

Molecular Properties

Compound Name3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole
PubChem CID137111893
Molecular FormulaC31H23N5OS
Molecular Weight513.63 g/mol
Exact Mass513.16
IUPAC Name3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole
SMILESCc1ccc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCc7ccccc7)c6)cc45)cc23)s1
InChIInChI=1S/C31H23N5OS/c1-19-7-10-29(38-19)24-11-12-33-31-25(24)15-28(34-31)30-26-14-21(8-9-27(26)35-36-30)22-13-23(17-32-16-22)37-18-20-5-3-2-4-6-20/h2-17H,18H2,1H3,(H,33,34)(H,35,36)
InChIKeyBDDBJMKNGWENKN-UHFFFAOYSA-N
XLogP7.78
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole?
The IUPAC name of 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole (CID 137111893) is 3-[4-(5-methylthiophen-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-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole?
The canonical SMILES for 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole is Cc1ccc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCc7ccccc7)c6)cc45)cc23)s1.
What is the InChIKey of 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole?
The InChIKey is BDDBJMKNGWENKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N5OS/c1-19-7-10-29(38-19)24-11-12-33-31-25(24)15-28(34-31)30-26-14-21(8-9-27(26)35-36-30)22-13-23(17-32-16-22)37-18-20-5-3-2-4-6-20/h2-17H,18H2,1H3,(H,33,34)(H,35,36).
What are the key properties of 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole?
3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole has a molecular weight of 513.63 g/mol, XLogP of 7.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole is sourced from PubChem (CID 137111893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).