2-[4-(5-carbamoyl-3H-indol-2-yl)phenyl]-3H-indole-5-carboxamide;2-[4-(5-isocyano-3H-indol-2-yl)phenyl]-3H-indole-5-carbonitrile

C48H32N8O2 — CID 159051114

IUPAC2-[4-(5-carbamoyl-3H-indol-2-yl)phenyl]-3H-indole-5-carboxamide;2-[4-(5-isocyano-3H-indol-2-yl)phenyl]-3H-indole-5-carbonitrile
SMILESNC(=O)c1ccc2c(c1)CC(c1ccc(C3=Nc4ccc(C(N)=O)cc4C3)cc1)=N2.[C-]#[N+]c1ccc2c(c1)CC(c1ccc(C3=Nc4ccc(C#N)cc4C3)cc1)=N2
InChIInChI=1S/C24H18N4O2.C24H14N4/c25-23(29)15-5-7-19-17(9-15)11-21(27-19)13-1-2-14(4-3-13)22-12-18-10-16(24(26)30)6-8-20(18)28-22;1-26-20-7-9-22-19(11-20)13-24(28-22)17-5-3-16(4-6-17)23-12-18-10-15(14-25)2-8-21(18)27-23/h1-10H,11-12H2,(H2,25,29)(H2,26,30);2-11H,12-13H2
InChIKeyJXGWWHDUMVIGBC-UHFFFAOYSA-N
MW752.84 g/mol
LogP8.70
Rot. Bonds6

About 2-[4-(5-carbamoyl-3H-indol-2-yl)phenyl]-3H-indole-5-carboxamide;2-[4-(5-isocyano-3H-indol-2-yl)phenyl]-3H-indole-5-carbonitrile

2-[4-(5-carbamoyl-3H-indol-2-yl)phenyl]-3H-indole-5-carboxamide;2-[4-(5-isocyano-3H-indol-2-yl)phenyl]-3H-indole-5-carbonitrile (PubChem CID 159051114) has the molecular formula C48H32N8O2 and a molecular weight of 752.84 g/mol. Its IUPAC name is 2-[4-(5-carbamoyl-3H-indol-2-yl)phenyl]-3H-indole-5-carboxamide;2-[4-(5-isocyano-3H-indol-2-yl)phenyl]-3H-indole-5-carbonitrile.

Molecular Properties

Compound Name2-[4-(5-carbamoyl-3H-indol-2-yl)phenyl]-3H-indole-5-carboxamide;2-[4-(5-isocyano-3H-indol-2-yl)phenyl]-3H-indole-5-carbonitrile
PubChem CID159051114
Molecular FormulaC48H32N8O2
Molecular Weight752.84 g/mol
Exact Mass752.26
IUPAC Name2-[4-(5-carbamoyl-3H-indol-2-yl)phenyl]-3H-indole-5-carboxamide;2-[4-(5-isocyano-3H-indol-2-yl)phenyl]-3H-indole-5-carbonitrile
SMILESNC(=O)c1ccc2c(c1)CC(c1ccc(C3=Nc4ccc(C(N)=O)cc4C3)cc1)=N2.[C-]#[N+]c1ccc2c(c1)CC(c1ccc(C3=Nc4ccc(C#N)cc4C3)cc1)=N2
InChIInChI=1S/C24H18N4O2.C24H14N4/c25-23(29)15-5-7-19-17(9-15)11-21(27-19)13-1-2-14(4-3-13)22-12-18-10-16(24(26)30)6-8-20(18)28-22;1-26-20-7-9-22-19(11-20)13-24(28-22)17-5-3-16(4-6-17)23-12-18-10-15(14-25)2-8-21(18)27-23/h1-10H,11-12H2,(H2,25,29)(H2,26,30);2-11H,12-13H2
InChIKeyJXGWWHDUMVIGBC-UHFFFAOYSA-N
XLogP8.70
TPSA163.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.84
LogP ≤ 58.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-diaminophenyl)benzene-1,2-diamine;4-isocyanobenzaldehyde;4-[6-[2-(4-isocyanophenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzonitrile
CID 158070006
2-(4-methylphenyl)-3H-indole-6-carbonitrile
CID 67596128
N-cyclopropyl-4-[5-[(4-isocyanophenyl)methoxy]-3H-indol-2-yl]benzamide
CID 147629067
2-[4-(4-cyanophenoxy)phenyl]-6-methyl-3H-indole-4-carboxylic acid
CID 58073854
4-(4-isocyanophenyl)benzonitrile
CID 22899905
2-[4-[5-[2-(dimethylamino)ethylcarbamoyl]-3H-indol-2-yl]phenyl]-N-[3-(dimethylamino)propyl]-3H-indole-5-carboxamide
CID 157495605
3-(4-cyanophenyl)-4-methylbenzamide
CID 154460991
2-ethyl-3H-indole-5-carbonitrile
CID 166788571
4-chloro-11H-[1,4]diazepino[2,3-b]quinoline-9-carbonitrile
CID 141402155
8-cyanodibenzofuran-2-carboxamide
CID 69260878
4-(4-cyano-2-fluorophenoxy)benzamide
CID 43657479
(5Z,11E)-5,11-bis[cyano(isocyano)methylidene]-3-isocyano-6,12-dihydroindeno[1,2-b]fluorene-9-carbonitrile
CID 160880778

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-carbamoyl-3H-indol-2-yl)phenyl]-3H-indole-5-carboxamide;2-[4-(5-isocyano-3H-indol-2-yl)phenyl]-3H-indole-5-carbonitrile?
The IUPAC name of 2-[4-(5-carbamoyl-3H-indol-2-yl)phenyl]-3H-indole-5-carboxamide;2-[4-(5-isocyano-3H-indol-2-yl)phenyl]-3H-indole-5-carbonitrile (CID 159051114) is 2-[4-(5-carbamoyl-3H-indol-2-yl)phenyl]-3H-indole-5-carboxamide;2-[4-(5-isocyano-3H-indol-2-yl)phenyl]-3H-indole-5-carbonitrile.
What is the SMILES notation for 2-[4-(5-carbamoyl-3H-indol-2-yl)phenyl]-3H-indole-5-carboxamide;2-[4-(5-isocyano-3H-indol-2-yl)phenyl]-3H-indole-5-carbonitrile?
The canonical SMILES for 2-[4-(5-carbamoyl-3H-indol-2-yl)phenyl]-3H-indole-5-carboxamide;2-[4-(5-isocyano-3H-indol-2-yl)phenyl]-3H-indole-5-carbonitrile is NC(=O)c1ccc2c(c1)CC(c1ccc(C3=Nc4ccc(C(N)=O)cc4C3)cc1)=N2.[C-]#[N+]c1ccc2c(c1)CC(c1ccc(C3=Nc4ccc(C#N)cc4C3)cc1)=N2.
What is the InChIKey of 2-[4-(5-carbamoyl-3H-indol-2-yl)phenyl]-3H-indole-5-carboxamide;2-[4-(5-isocyano-3H-indol-2-yl)phenyl]-3H-indole-5-carbonitrile?
The InChIKey is JXGWWHDUMVIGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O2.C24H14N4/c25-23(29)15-5-7-19-17(9-15)11-21(27-19)13-1-2-14(4-3-13)22-12-18-10-16(24(26)30)6-8-20(18)28-22;1-26-20-7-9-22-19(11-20)13-24(28-22)17-5-3-16(4-6-17)23-12-18-10-15(14-25)2-8-21(18)27-23/h1-10H,11-12H2,(H2,25,29)(H2,26,30);2-11H,12-13H2.
What are the key properties of 2-[4-(5-carbamoyl-3H-indol-2-yl)phenyl]-3H-indole-5-carboxamide;2-[4-(5-isocyano-3H-indol-2-yl)phenyl]-3H-indole-5-carbonitrile?
2-[4-(5-carbamoyl-3H-indol-2-yl)phenyl]-3H-indole-5-carboxamide;2-[4-(5-isocyano-3H-indol-2-yl)phenyl]-3H-indole-5-carbonitrile has a molecular weight of 752.84 g/mol, XLogP of 8.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-carbamoyl-3H-indol-2-yl)phenyl]-3H-indole-5-carboxamide;2-[4-(5-isocyano-3H-indol-2-yl)phenyl]-3H-indole-5-carbonitrile is sourced from PubChem (CID 159051114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).