1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;1-[1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindol-5-yl]ethanone

C51H42N4O3 — CID 158812647

IUPAC1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;1-[1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindol-5-yl]ethanone
SMILES[C-]#[N+]c1ccccc1-c1ccc(Cn2c(C)c(C)c3cc(C(=O)O)ccc32)cc1.[C-]#[N+]c1ccccc1-c1ccc(Cn2c(C)c(C)c3cc(C(C)=O)ccc32)cc1
InChIInChI=1S/C26H22N2O.C25H20N2O2/c1-17-18(2)28(26-14-13-22(19(3)29)15-24(17)26)16-20-9-11-21(12-10-20)23-7-5-6-8-25(23)27-4;1-16-17(2)27(24-13-12-20(25(28)29)14-22(16)24)15-18-8-10-19(11-9-18)21-6-4-5-7-23(21)26-3/h5-15H,16H2,1-3H3;4-14H,15H2,1-2H3,(H,28,29)
InChIKeyIUWMTWXUBIPLCX-UHFFFAOYSA-N
MW758.92 g/mol
LogP12.95
Rot. Bonds8

About 1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;1-[1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindol-5-yl]ethanone

1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;1-[1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindol-5-yl]ethanone (PubChem CID 158812647) has the molecular formula C51H42N4O3 and a molecular weight of 758.92 g/mol. Its IUPAC name is 1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;1-[1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindol-5-yl]ethanone.

Molecular Properties

Compound Name1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;1-[1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindol-5-yl]ethanone
PubChem CID158812647
Molecular FormulaC51H42N4O3
Molecular Weight758.92 g/mol
Exact Mass758.33
IUPAC Name1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;1-[1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindol-5-yl]ethanone
SMILES[C-]#[N+]c1ccccc1-c1ccc(Cn2c(C)c(C)c3cc(C(=O)O)ccc32)cc1.[C-]#[N+]c1ccccc1-c1ccc(Cn2c(C)c(C)c3cc(C(C)=O)ccc32)cc1
InChIInChI=1S/C26H22N2O.C25H20N2O2/c1-17-18(2)28(26-14-13-22(19(3)29)15-24(17)26)16-20-9-11-21(12-10-20)23-7-5-6-8-25(23)27-4;1-16-17(2)27(24-13-12-20(25(28)29)14-22(16)24)15-18-8-10-19(11-9-18)21-6-4-5-7-23(21)26-3/h5-15H,16H2,1-3H3;4-14H,15H2,1-2H3,(H,28,29)
InChIKeyIUWMTWXUBIPLCX-UHFFFAOYSA-N
XLogP12.95
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.92
LogP ≤ 512.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;1-[1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindol-5-yl]ethanone?
The IUPAC name of 1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;1-[1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindol-5-yl]ethanone (CID 158812647) is 1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;1-[1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindol-5-yl]ethanone.
What is the SMILES notation for 1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;1-[1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindol-5-yl]ethanone?
The canonical SMILES for 1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;1-[1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindol-5-yl]ethanone is [C-]#[N+]c1ccccc1-c1ccc(Cn2c(C)c(C)c3cc(C(=O)O)ccc32)cc1.[C-]#[N+]c1ccccc1-c1ccc(Cn2c(C)c(C)c3cc(C(C)=O)ccc32)cc1.
What is the InChIKey of 1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;1-[1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindol-5-yl]ethanone?
The InChIKey is IUWMTWXUBIPLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O.C25H20N2O2/c1-17-18(2)28(26-14-13-22(19(3)29)15-24(17)26)16-20-9-11-21(12-10-20)23-7-5-6-8-25(23)27-4;1-16-17(2)27(24-13-12-20(25(28)29)14-22(16)24)15-18-8-10-19(11-9-18)21-6-4-5-7-23(21)26-3/h5-15H,16H2,1-3H3;4-14H,15H2,1-2H3,(H,28,29).
What are the key properties of 1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;1-[1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindol-5-yl]ethanone?
1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;1-[1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindol-5-yl]ethanone has a molecular weight of 758.92 g/mol, XLogP of 12.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;1-[1-[[4-(2-isocyanophenyl)phenyl]methyl]-2,3-dimethylindol-5-yl]ethanone is sourced from PubChem (CID 158812647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).