4-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]benzamide;4-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]benzoic acid

C46H35N7O3 — CID 158955995

IUPAC4-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]benzamide;4-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]benzoic acid
SMILES[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1)cn2Cc1ccc(C(=O)O)cc1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1)cn2Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C23H18N4O.C23H17N3O2/c1-26-19-9-10-22-20(12-19)21(17-3-2-4-18(24)11-17)14-27(22)13-15-5-7-16(8-6-15)23(25)28;1-25-19-9-10-22-20(12-19)21(17-3-2-4-18(24)11-17)14-26(22)13-15-5-7-16(8-6-15)23(27)28/h2-12,14H,13,24H2,(H2,25,28);2-12,14H,13,24H2,(H,27,28)
InChIKeyJLZYRJYRQFPJME-UHFFFAOYSA-N
MW733.83 g/mol
LogP9.78
Rot. Bonds8

About 4-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]benzamide;4-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]benzoic acid

4-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]benzamide;4-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]benzoic acid (PubChem CID 158955995) has the molecular formula C46H35N7O3 and a molecular weight of 733.83 g/mol. Its IUPAC name is 4-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]benzamide;4-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]benzamide;4-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]benzoic acid
PubChem CID158955995
Molecular FormulaC46H35N7O3
Molecular Weight733.83 g/mol
Exact Mass733.28
IUPAC Name4-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]benzamide;4-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]benzoic acid
SMILES[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1)cn2Cc1ccc(C(=O)O)cc1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1)cn2Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C23H18N4O.C23H17N3O2/c1-26-19-9-10-22-20(12-19)21(17-3-2-4-18(24)11-17)14-27(22)13-15-5-7-16(8-6-15)23(25)28;1-25-19-9-10-22-20(12-19)21(17-3-2-4-18(24)11-17)14-26(22)13-15-5-7-16(8-6-15)23(27)28/h2-12,14H,13,24H2,(H2,25,28);2-12,14H,13,24H2,(H,27,28)
InChIKeyJLZYRJYRQFPJME-UHFFFAOYSA-N
XLogP9.78
TPSA151.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.83
LogP ≤ 59.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indole-6-carboxylic acid
CID 5327687
2-[2-[(9-Ethylcarbazol-3-yl)carbamoyl]phenyl] benzoic acid
CID 280492
3-Cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carboxylic acid
CID 514262
1H-Indole-6-carboxylic acid, 3-cyclohexyl-2-(2-pyridinyl)-
CID 514285
1-Benzyl-3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid
CID 5275440
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-pyridin-3-yl-1H-indole-6-carboxylic acid
CID 6480928
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-pyridin-4-yl-1H-indole-6-carboxylic acid
CID 6480929
20-Cyclohexyl-8,13-diazatetracyclo[11.7.0.02,7.014,19]icosa-1(20),2,4,6,14(19),15,17-heptaene-16-carboxylic acid
CID 11596221
9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-7-carboxylic acid
CID 11722643
3-Cyclohexyl-1-[2-(dimethylamino)-2-oxo-ethyl]-2-(2-pyridyl)indole-6-carboxylic acid
CID 46232609
3-Cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-yl-1-piperidyl)ethyl]-2-pyrazin-2-yl-indole-6-carboxylic acid
CID 10006732
4-[7,7,10,10-Tetramethyl-1-(pyridin-3-ylmethyl)-8,9-dihydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10368239

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]benzamide;4-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]benzamide;4-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]benzoic acid (CID 158955995) is 4-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]benzamide;4-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]benzamide;4-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]benzamide;4-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]benzoic acid is [C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1)cn2Cc1ccc(C(=O)O)cc1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1)cn2Cc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]benzamide;4-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]benzoic acid?
The InChIKey is JLZYRJYRQFPJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O.C23H17N3O2/c1-26-19-9-10-22-20(12-19)21(17-3-2-4-18(24)11-17)14-27(22)13-15-5-7-16(8-6-15)23(25)28;1-25-19-9-10-22-20(12-19)21(17-3-2-4-18(24)11-17)14-26(22)13-15-5-7-16(8-6-15)23(27)28/h2-12,14H,13,24H2,(H2,25,28);2-12,14H,13,24H2,(H,27,28).
What are the key properties of 4-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]benzamide;4-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]benzoic acid?
4-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]benzamide;4-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]benzoic acid has a molecular weight of 733.83 g/mol, XLogP of 9.78, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]benzamide;4-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 158955995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).