3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-9-methyl-[1]benzofuro[3,2-b]pyridine

C31H29N3O — CID 129021048

IUPAC3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-9-methyl-[1]benzofuro[3,2-b]pyridine
SMILESCc1cccc2oc3cc(-c4nc5ccccc5n4-c4c(C(C)C)cccc4C(C)C)cnc3c12
InChIInChI=1S/C31H29N3O/c1-18(2)22-11-9-12-23(19(3)4)30(22)34-25-14-7-6-13-24(25)33-31(34)21-16-27-29(32-17-21)28-20(5)10-8-15-26(28)35-27/h6-19H,1-5H3
InChIKeyHSLGSRCBEBWGRA-UHFFFAOYSA-N
MW459.59 g/mol
LogP8.54
Rot. Bonds4

About 3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-9-methyl-[1]benzofuro[3,2-b]pyridine

3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-9-methyl-[1]benzofuro[3,2-b]pyridine (PubChem CID 129021048) has the molecular formula C31H29N3O and a molecular weight of 459.59 g/mol. Its IUPAC name is 3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-9-methyl-[1]benzofuro[3,2-b]pyridine.

Molecular Properties

Compound Name3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-9-methyl-[1]benzofuro[3,2-b]pyridine
PubChem CID129021048
Molecular FormulaC31H29N3O
Molecular Weight459.59 g/mol
Exact Mass459.23
IUPAC Name3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-9-methyl-[1]benzofuro[3,2-b]pyridine
SMILESCc1cccc2oc3cc(-c4nc5ccccc5n4-c4c(C(C)C)cccc4C(C)C)cnc3c12
InChIInChI=1S/C31H29N3O/c1-18(2)22-11-9-12-23(19(3)4)30(22)34-25-14-7-6-13-24(25)33-31(34)21-16-27-29(32-17-21)28-20(5)10-8-15-26(28)35-27/h6-19H,1-5H3
InChIKeyHSLGSRCBEBWGRA-UHFFFAOYSA-N
XLogP8.54
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-9-methyl-[1]benzofuro[3,2-b]pyridine?
The IUPAC name of 3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-9-methyl-[1]benzofuro[3,2-b]pyridine (CID 129021048) is 3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-9-methyl-[1]benzofuro[3,2-b]pyridine.
What is the SMILES notation for 3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-9-methyl-[1]benzofuro[3,2-b]pyridine?
The canonical SMILES for 3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-9-methyl-[1]benzofuro[3,2-b]pyridine is Cc1cccc2oc3cc(-c4nc5ccccc5n4-c4c(C(C)C)cccc4C(C)C)cnc3c12.
What is the InChIKey of 3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-9-methyl-[1]benzofuro[3,2-b]pyridine?
The InChIKey is HSLGSRCBEBWGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O/c1-18(2)22-11-9-12-23(19(3)4)30(22)34-25-14-7-6-13-24(25)33-31(34)21-16-27-29(32-17-21)28-20(5)10-8-15-26(28)35-27/h6-19H,1-5H3.
What are the key properties of 3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-9-methyl-[1]benzofuro[3,2-b]pyridine?
3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-9-methyl-[1]benzofuro[3,2-b]pyridine has a molecular weight of 459.59 g/mol, XLogP of 8.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-9-methyl-[1]benzofuro[3,2-b]pyridine is sourced from PubChem (CID 129021048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).