(2S)-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4-carbonitrile

C22H18N4O — CID 122429245

IUPAC(2S)-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4-carbonitrile
SMILESCc1ccc2c(oc3ncccc32)c1N1c2cccc(C#N)c2N(C)[C@@H]1C
InChIInChI=1S/C22H18N4O/c1-13-9-10-16-17-7-5-11-24-22(17)27-21(16)19(13)26-14(2)25(3)20-15(12-23)6-4-8-18(20)26/h4-11,14H,1-3H3/t14-/m0/s1
InChIKeyHJTKQXPZRQCVNT-AWEZNQCLSA-N
MW354.41 g/mol
LogP5.09
Rot. Bonds1

About (2S)-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4-carbonitrile

(2S)-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4-carbonitrile (PubChem CID 122429245) has the molecular formula C22H18N4O and a molecular weight of 354.41 g/mol. Its IUPAC name is (2S)-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name(2S)-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4-carbonitrile
PubChem CID122429245
Molecular FormulaC22H18N4O
Molecular Weight354.41 g/mol
Exact Mass354.15
IUPAC Name(2S)-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4-carbonitrile
SMILESCc1ccc2c(oc3ncccc32)c1N1c2cccc(C#N)c2N(C)[C@@H]1C
InChIInChI=1S/C22H18N4O/c1-13-9-10-16-17-7-5-11-24-22(17)27-21(16)19(13)26-14(2)25(3)20-15(12-23)6-4-8-18(20)26/h4-11,14H,1-3H3/t14-/m0/s1
InChIKeyHJTKQXPZRQCVNT-AWEZNQCLSA-N
XLogP5.09
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.41
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4-carbonitrile?
The IUPAC name of (2S)-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4-carbonitrile (CID 122429245) is (2S)-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4-carbonitrile.
What is the SMILES notation for (2S)-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4-carbonitrile?
The canonical SMILES for (2S)-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4-carbonitrile is Cc1ccc2c(oc3ncccc32)c1N1c2cccc(C#N)c2N(C)[C@@H]1C.
What is the InChIKey of (2S)-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4-carbonitrile?
The InChIKey is HJTKQXPZRQCVNT-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H18N4O/c1-13-9-10-16-17-7-5-11-24-22(17)27-21(16)19(13)26-14(2)25(3)20-15(12-23)6-4-8-18(20)26/h4-11,14H,1-3H3/t14-/m0/s1.
What are the key properties of (2S)-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4-carbonitrile?
(2S)-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4-carbonitrile has a molecular weight of 354.41 g/mol, XLogP of 5.09, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 122429245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).