3-[2,4,5-tris(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine

C34H22N8 — CID 91126471

IUPAC3-[2,4,5-tris(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
SMILESc1cnc2[nH]cc(-c3cc(-c4c[nH]c5ncccc45)c(-c4c[nH]c5ncccc45)cc3-c3c[nH]c4ncccc34)c2c1
InChIInChI=1S/C34H22N8/c1-5-19-27(15-39-31(19)35-9-1)23-13-25(29-17-41-33-21(29)7-3-11-37-33)26(30-18-42-34-22(30)8-4-12-38-34)14-24(23)28-16-40-32-20(28)6-2-10-36-32/h1-18H,(H,35,39)(H,36,40)(H,37,41)(H,38,42)
InChIKeyHBXGTUQMAXSDBM-UHFFFAOYSA-N
MW542.61 g/mol
LogP7.86
Rot. Bonds4

About 3-[2,4,5-tris(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine

3-[2,4,5-tris(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 91126471) has the molecular formula C34H22N8 and a molecular weight of 542.61 g/mol. Its IUPAC name is 3-[2,4,5-tris(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[2,4,5-tris(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID91126471
Molecular FormulaC34H22N8
Molecular Weight542.61 g/mol
Exact Mass542.20
IUPAC Name3-[2,4,5-tris(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
SMILESc1cnc2[nH]cc(-c3cc(-c4c[nH]c5ncccc45)c(-c4c[nH]c5ncccc45)cc3-c3c[nH]c4ncccc34)c2c1
InChIInChI=1S/C34H22N8/c1-5-19-27(15-39-31(19)35-9-1)23-13-25(29-17-41-33-21(29)7-3-11-37-33)26(30-18-42-34-22(30)8-4-12-38-34)14-24(23)28-16-40-32-20(28)6-2-10-36-32/h1-18H,(H,35,39)(H,36,40)(H,37,41)(H,38,42)
InChIKeyHBXGTUQMAXSDBM-UHFFFAOYSA-N
XLogP7.86
TPSA114.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.61
LogP ≤ 57.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1H-pyrrolo(2,3-b)pyridin-3-ylmethyl)-N-((4-(trifluoromethyl)phenyl)methyl)pyridin-2-amine
CID 11545419
4-(Naphthalen-2-ylmethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 17751069
3-(1-(naphthalen-1-ylmethyl)piperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 44413414
5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridine
CID 54765177
N-Cyclohexyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinamine
CID 66888952
N-benzyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
CID 155519937
5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-naphthalen-1-yl-1H-pyrrolo[2,3-b]pyridine
CID 162649060
3-(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzonitrile
CID 166634233
3-(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzonitrile
CID 166634394
3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine
CID 12037446
6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-3-ylmethyl)pyridin-2-amine
CID 86292431
N-(2-phenylethyl)-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine
CID 86292826

Frequently Asked Questions

What is the IUPAC name of 3-[2,4,5-tris(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[2,4,5-tris(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine (CID 91126471) is 3-[2,4,5-tris(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[2,4,5-tris(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[2,4,5-tris(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine is c1cnc2[nH]cc(-c3cc(-c4c[nH]c5ncccc45)c(-c4c[nH]c5ncccc45)cc3-c3c[nH]c4ncccc34)c2c1.
What is the InChIKey of 3-[2,4,5-tris(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is HBXGTUQMAXSDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N8/c1-5-19-27(15-39-31(19)35-9-1)23-13-25(29-17-41-33-21(29)7-3-11-37-33)26(30-18-42-34-22(30)8-4-12-38-34)14-24(23)28-16-40-32-20(28)6-2-10-36-32/h1-18H,(H,35,39)(H,36,40)(H,37,41)(H,38,42).
What are the key properties of 3-[2,4,5-tris(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine?
3-[2,4,5-tris(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 542.61 g/mol, XLogP of 7.86, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4,5-tris(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 91126471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).