4-[3-[2-[1-(4-isocyanophenyl)indol-3-yl]propan-2-yl]indol-1-yl]benzonitrile

C33H24N4 — CID 59307652

IUPAC4-[3-[2-[1-(4-isocyanophenyl)indol-3-yl]propan-2-yl]indol-1-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(-n2cc(C(C)(C)c3cn(-c4ccc(C#N)cc4)c4ccccc34)c3ccccc32)cc1
InChIInChI=1S/C33H24N4/c1-33(2,29-21-36(31-10-6-4-8-27(29)31)25-16-12-23(20-34)13-17-25)30-22-37(32-11-7-5-9-28(30)32)26-18-14-24(35-3)15-19-26/h4-19,21-22H,1-2H3
InChIKeyXNUHOIOYEYXVBL-UHFFFAOYSA-N
MW476.58 g/mol
LogP8.32
Rot. Bonds4

About 4-[3-[2-[1-(4-isocyanophenyl)indol-3-yl]propan-2-yl]indol-1-yl]benzonitrile

4-[3-[2-[1-(4-isocyanophenyl)indol-3-yl]propan-2-yl]indol-1-yl]benzonitrile (PubChem CID 59307652) has the molecular formula C33H24N4 and a molecular weight of 476.58 g/mol. Its IUPAC name is 4-[3-[2-[1-(4-isocyanophenyl)indol-3-yl]propan-2-yl]indol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[2-[1-(4-isocyanophenyl)indol-3-yl]propan-2-yl]indol-1-yl]benzonitrile
PubChem CID59307652
Molecular FormulaC33H24N4
Molecular Weight476.58 g/mol
Exact Mass476.20
IUPAC Name4-[3-[2-[1-(4-isocyanophenyl)indol-3-yl]propan-2-yl]indol-1-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(-n2cc(C(C)(C)c3cn(-c4ccc(C#N)cc4)c4ccccc34)c3ccccc32)cc1
InChIInChI=1S/C33H24N4/c1-33(2,29-21-36(31-10-6-4-8-27(29)31)25-16-12-23(20-34)13-17-25)30-22-37(32-11-7-5-9-28(30)32)26-18-14-24(35-3)15-19-26/h4-19,21-22H,1-2H3
InChIKeyXNUHOIOYEYXVBL-UHFFFAOYSA-N
XLogP8.32
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-[3-[2-[1-(4-cyanophenyl)indol-3-yl]propan-2-yl]indol-1-yl]benzonitrile
CID 70889128
1-(4-methoxyphenyl)-3-[2-[1-(4-methoxyphenyl)indol-3-yl]propan-2-yl]indole
CID 59307597
1-phenyl-3-[2-[3-[2-(1-phenylindol-3-yl)propan-2-yl]phenyl]propan-2-yl]indole
CID 59307596
9-[9-[3-(4-isocyanophenyl)phenyl]carbazol-3-yl]carbazole-3-carbonitrile
CID 140760238
6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile
CID 123627774
3-[2-[3-cyano-5-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-6-(4-cyanophenyl)pyrimidin-4-yl]-5-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile
CID 123726711
4-[12-(4-isocyanophenyl)chrysen-6-yl]benzonitrile
CID 89027091
9-(6-carbazol-9-yl-2-pyridinyl)carbazole-3,6-dicarbonitrile;9-[6-(3-isocyanocarbazol-9-yl)-2-pyridinyl]carbazole-3-carbonitrile
CID 158309650
4-(4-isocyanophenyl)benzonitrile
CID 22899905
4-[2-(2-carbazol-9-ylphenyl)-6-isocyanocarbazol-9-yl]benzonitrile
CID 140760365
4-[20-tert-butyl-26-(4-isocyanophenyl)-14,26-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,15.08,13.018,39.025,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,7(15),8,10,12,16,18(39),19,21,23,25(33),27,29,31,34,36,38(40)-nonadecaen-14-yl]benzonitrile
CID 154593482
4-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;9-[4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenylpyrimidin-2-yl]phenyl]carbazole;2-[4-[3-[6-(4-isocyanophenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163515421

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[1-(4-isocyanophenyl)indol-3-yl]propan-2-yl]indol-1-yl]benzonitrile?
The IUPAC name of 4-[3-[2-[1-(4-isocyanophenyl)indol-3-yl]propan-2-yl]indol-1-yl]benzonitrile (CID 59307652) is 4-[3-[2-[1-(4-isocyanophenyl)indol-3-yl]propan-2-yl]indol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-[2-[1-(4-isocyanophenyl)indol-3-yl]propan-2-yl]indol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-[2-[1-(4-isocyanophenyl)indol-3-yl]propan-2-yl]indol-1-yl]benzonitrile is [C-]#[N+]c1ccc(-n2cc(C(C)(C)c3cn(-c4ccc(C#N)cc4)c4ccccc34)c3ccccc32)cc1.
What is the InChIKey of 4-[3-[2-[1-(4-isocyanophenyl)indol-3-yl]propan-2-yl]indol-1-yl]benzonitrile?
The InChIKey is XNUHOIOYEYXVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N4/c1-33(2,29-21-36(31-10-6-4-8-27(29)31)25-16-12-23(20-34)13-17-25)30-22-37(32-11-7-5-9-28(30)32)26-18-14-24(35-3)15-19-26/h4-19,21-22H,1-2H3.
What are the key properties of 4-[3-[2-[1-(4-isocyanophenyl)indol-3-yl]propan-2-yl]indol-1-yl]benzonitrile?
4-[3-[2-[1-(4-isocyanophenyl)indol-3-yl]propan-2-yl]indol-1-yl]benzonitrile has a molecular weight of 476.58 g/mol, XLogP of 8.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[1-(4-isocyanophenyl)indol-3-yl]propan-2-yl]indol-1-yl]benzonitrile is sourced from PubChem (CID 59307652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).