(2S)-1-[2,6-dimethyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-2,3-dimethyl-2H-imidazo[4,5-b]pyridine

C21H23N3O — CID 129090440

IUPAC(2S)-1-[2,6-dimethyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-2,3-dimethyl-2H-imidazo[4,5-b]pyridine
SMILESC/C=C\c1c(C)oc2c(N3c4cccnc4N(C)[C@H]3C)c(C)ccc12
InChIInChI=1S/C21H23N3O/c1-6-8-16-14(3)25-20-17(16)11-10-13(2)19(20)24-15(4)23(5)21-18(24)9-7-12-22-21/h6-12,15H,1-5H3/b8-6-/t15-/m1/s1
InChIKeyBFWBXPWTSAVCHU-DDJMYBDESA-N
MW333.44 g/mol
LogP5.41
Rot. Bonds2

About (2S)-1-[2,6-dimethyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-2,3-dimethyl-2H-imidazo[4,5-b]pyridine

(2S)-1-[2,6-dimethyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-2,3-dimethyl-2H-imidazo[4,5-b]pyridine (PubChem CID 129090440) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is (2S)-1-[2,6-dimethyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-2,3-dimethyl-2H-imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name(2S)-1-[2,6-dimethyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-2,3-dimethyl-2H-imidazo[4,5-b]pyridine
PubChem CID129090440
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name(2S)-1-[2,6-dimethyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-2,3-dimethyl-2H-imidazo[4,5-b]pyridine
SMILESC/C=C\c1c(C)oc2c(N3c4cccnc4N(C)[C@H]3C)c(C)ccc12
InChIInChI=1S/C21H23N3O/c1-6-8-16-14(3)25-20-17(16)11-10-13(2)19(20)24-15(4)23(5)21-18(24)9-7-12-22-21/h6-12,15H,1-5H3/b8-6-/t15-/m1/s1
InChIKeyBFWBXPWTSAVCHU-DDJMYBDESA-N
XLogP5.41
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.44
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2,6-dimethyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-2,3-dimethyl-2H-imidazo[4,5-b]pyridine?
The IUPAC name of (2S)-1-[2,6-dimethyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-2,3-dimethyl-2H-imidazo[4,5-b]pyridine (CID 129090440) is (2S)-1-[2,6-dimethyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-2,3-dimethyl-2H-imidazo[4,5-b]pyridine.
What is the SMILES notation for (2S)-1-[2,6-dimethyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-2,3-dimethyl-2H-imidazo[4,5-b]pyridine?
The canonical SMILES for (2S)-1-[2,6-dimethyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-2,3-dimethyl-2H-imidazo[4,5-b]pyridine is C/C=C\c1c(C)oc2c(N3c4cccnc4N(C)[C@H]3C)c(C)ccc12.
What is the InChIKey of (2S)-1-[2,6-dimethyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-2,3-dimethyl-2H-imidazo[4,5-b]pyridine?
The InChIKey is BFWBXPWTSAVCHU-DDJMYBDESA-N. The full InChI is InChI=1S/C21H23N3O/c1-6-8-16-14(3)25-20-17(16)11-10-13(2)19(20)24-15(4)23(5)21-18(24)9-7-12-22-21/h6-12,15H,1-5H3/b8-6-/t15-/m1/s1.
What are the key properties of (2S)-1-[2,6-dimethyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-2,3-dimethyl-2H-imidazo[4,5-b]pyridine?
(2S)-1-[2,6-dimethyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-2,3-dimethyl-2H-imidazo[4,5-b]pyridine has a molecular weight of 333.44 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2,6-dimethyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-2,3-dimethyl-2H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 129090440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).