2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(1-methylindol-2-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine

C33H32N4O — CID 138486965

IUPAC2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(1-methylindol-2-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1ccc(C)c(C(C)(C)N3c4ccccc4N(c4cc5ccccc5n4C)[C@H]3C)c12
InChIInChI=1S/C33H32N4O/c1-20-15-18-28-30(24-17-16-21(2)34-32(24)38-28)31(20)33(4,5)37-22(3)36(26-13-9-10-14-27(26)37)29-19-23-11-7-8-12-25(23)35(29)6/h7-19,22H,1-6H3/t22-/m1/s1
InChIKeyIFDUBZIEYXIUCK-JOCHJYFZSA-N
MW500.65 g/mol
LogP8.33
Rot. Bonds3

About 2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(1-methylindol-2-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine

2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(1-methylindol-2-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 138486965) has the molecular formula C33H32N4O and a molecular weight of 500.65 g/mol. Its IUPAC name is 2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(1-methylindol-2-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(1-methylindol-2-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine
PubChem CID138486965
Molecular FormulaC33H32N4O
Molecular Weight500.65 g/mol
Exact Mass500.26
IUPAC Name2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(1-methylindol-2-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1ccc(C)c(C(C)(C)N3c4ccccc4N(c4cc5ccccc5n4C)[C@H]3C)c12
InChIInChI=1S/C33H32N4O/c1-20-15-18-28-30(24-17-16-21(2)34-32(24)38-28)31(20)33(4,5)37-22(3)36(26-13-9-10-14-27(26)37)29-19-23-11-7-8-12-25(23)35(29)6/h7-19,22H,1-6H3/t22-/m1/s1
InChIKeyIFDUBZIEYXIUCK-JOCHJYFZSA-N
XLogP8.33
TPSA37.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.65
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(1-methylbenzimidazol-2-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 138486966
5-[2-[(2S)-3-(2,3-dimethylimidazol-4-yl)-2-methyl-2H-imidazol-1-yl]propan-2-yl]-2,6-dimethyl-[1]benzofuro[2,3-b]pyridine;5-[2-[(2S)-3-(2,5-dimethylpyrazol-3-yl)-2-methyl-2H-imidazol-1-yl]propan-2-yl]-2,6-dimethyl-[1]benzofuro[2,3-b]pyridine;(2S)-2-methyl-1-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-3-(1-methylindol-2-yl)-2H-benzimidazole;(2S)-2-methyl-1-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-3-(1-methylpyrrol-2-yl)-2H-benzimidazole
CID 158223500
2,7-dimethyl-8-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-benzimidazol-1-yl]-[1]benzofuro[2,3-b]pyridine
CID 138486753
2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine;2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine;2-[2-[(2S)-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-imidazol-1-yl]propan-2-yl]-1-methylindole;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]imidazol-3-ium
CID 161035433
2,7-dimethyl-8-[(2R)-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2,3-dihydrobenzimidazol-3-ium-1-yl]-[1]benzofuro[2,3-b]pyridine iodide
CID 170400514
2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine;2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine;5-[2-[(2S)-3-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-2-methyl-2H-benzimidazol-1-yl]propan-2-yl]-2,6-dimethyl-[1]benzofuro[2,3-b]pyridine;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]imidazol-3-ium
CID 158514948
(6S)-6,7-dimethyl-5-(1-methylindol-2-yl)-6H-benzo[d][1,3]benzodiazepine
CID 137454883
8-(2,3-dimethyl-4,5-dihydro-2H-1,3-benzodiazepin-1-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 162296453
8-(5,5-dideuterio-1,2-dimethyl-2,4-dihydro-1,3-benzodiazepin-3-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 162296388
2-methyl-8-(2-methyl-3-propan-2-yl-2H-benzimidazol-1-yl)-[1]benzofuro[2,3-b]pyridine
CID 170184357
8-(3-tert-butyl-2-methyl-2H-benzimidazol-1-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 162296936
2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2H-imidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine;2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)-2H-imidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine;2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-imidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine;5-[2-[(2S)-3-(2,3-dimethyl-1-propan-2-ylimidazol-1-ium-4-yl)-2-methyl-2H-imidazol-1-yl]propan-2-yl]-2,6-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 159566756

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(1-methylindol-2-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(1-methylindol-2-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 138486965) is 2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(1-methylindol-2-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(1-methylindol-2-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(1-methylindol-2-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(n1)oc1ccc(C)c(C(C)(C)N3c4ccccc4N(c4cc5ccccc5n4C)[C@H]3C)c12.
What is the InChIKey of 2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(1-methylindol-2-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine?
The InChIKey is IFDUBZIEYXIUCK-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H32N4O/c1-20-15-18-28-30(24-17-16-21(2)34-32(24)38-28)31(20)33(4,5)37-22(3)36(26-13-9-10-14-27(26)37)29-19-23-11-7-8-12-25(23)35(29)6/h7-19,22H,1-6H3/t22-/m1/s1.
What are the key properties of 2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(1-methylindol-2-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine?
2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(1-methylindol-2-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 500.65 g/mol, XLogP of 8.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-5-[2-[(2S)-2-methyl-3-(1-methylindol-2-yl)-2H-benzimidazol-1-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 138486965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).