4-[(1R)-2-(5-bromo-1-benzofuran-2-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzonitrile

C27H18BrN3O2 — CID 166632324

IUPAC4-[(1R)-2-(5-bromo-1-benzofuran-2-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzonitrile
SMILESN#Cc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc3cc(Br)ccc3o2)cc1
InChIInChI=1S/C27H18BrN3O2/c28-19-9-10-23-18(13-19)14-24(33-23)27(32)31-12-11-21-20-3-1-2-4-22(20)30-25(21)26(31)17-7-5-16(15-29)6-8-17/h1-10,13-14,26,30H,11-12H2/t26-/m1/s1
InChIKeyMDRUVBGABQQSLX-AREMUKBSSA-N
MW496.36 g/mol
LogP6.34
Rot. Bonds2

About 4-[(1R)-2-(5-bromo-1-benzofuran-2-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzonitrile

4-[(1R)-2-(5-bromo-1-benzofuran-2-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzonitrile (PubChem CID 166632324) has the molecular formula C27H18BrN3O2 and a molecular weight of 496.36 g/mol. Its IUPAC name is 4-[(1R)-2-(5-bromo-1-benzofuran-2-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(1R)-2-(5-bromo-1-benzofuran-2-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzonitrile
PubChem CID166632324
Molecular FormulaC27H18BrN3O2
Molecular Weight496.36 g/mol
Exact Mass495.06
IUPAC Name4-[(1R)-2-(5-bromo-1-benzofuran-2-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzonitrile
SMILESN#Cc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc3cc(Br)ccc3o2)cc1
InChIInChI=1S/C27H18BrN3O2/c28-19-9-10-23-18(13-19)14-24(33-23)27(32)31-12-11-21-20-3-1-2-4-22(20)30-25(21)26(31)17-7-5-16(15-29)6-8-17/h1-10,13-14,26,30H,11-12H2/t26-/m1/s1
InChIKeyMDRUVBGABQQSLX-AREMUKBSSA-N
XLogP6.34
TPSA73.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.36
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2-(5-bromo-1-benzofuran-2-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzonitrile?
The IUPAC name of 4-[(1R)-2-(5-bromo-1-benzofuran-2-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzonitrile (CID 166632324) is 4-[(1R)-2-(5-bromo-1-benzofuran-2-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzonitrile.
What is the SMILES notation for 4-[(1R)-2-(5-bromo-1-benzofuran-2-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzonitrile?
The canonical SMILES for 4-[(1R)-2-(5-bromo-1-benzofuran-2-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzonitrile is N#Cc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc3cc(Br)ccc3o2)cc1.
What is the InChIKey of 4-[(1R)-2-(5-bromo-1-benzofuran-2-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzonitrile?
The InChIKey is MDRUVBGABQQSLX-AREMUKBSSA-N. The full InChI is InChI=1S/C27H18BrN3O2/c28-19-9-10-23-18(13-19)14-24(33-23)27(32)31-12-11-21-20-3-1-2-4-22(20)30-25(21)26(31)17-7-5-16(15-29)6-8-17/h1-10,13-14,26,30H,11-12H2/t26-/m1/s1.
What are the key properties of 4-[(1R)-2-(5-bromo-1-benzofuran-2-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzonitrile?
4-[(1R)-2-(5-bromo-1-benzofuran-2-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzonitrile has a molecular weight of 496.36 g/mol, XLogP of 6.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-2-(5-bromo-1-benzofuran-2-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzonitrile is sourced from PubChem (CID 166632324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).