2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzamide;2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzoic acid

C34H23Br2N5O3 — CID 157486934

IUPAC2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzamide;2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzoic acid
SMILES[C-]#[N+]c1ccc2c(c1)c(Br)cn2Cc1ccccc1C(=O)O.[C-]#[N+]c1ccc2c(c1)c(Br)cn2Cc1ccccc1C(N)=O
InChIInChI=1S/C17H12BrN3O.C17H11BrN2O2/c1-20-12-6-7-16-14(8-12)15(18)10-21(16)9-11-4-2-3-5-13(11)17(19)22;1-19-12-6-7-16-14(8-12)15(18)10-20(16)9-11-4-2-3-5-13(11)17(21)22/h2-8,10H,9H2,(H2,19,22);2-8,10H,9H2,(H,21,22)
InChIKeyBWVFJJAPYBIUHW-UHFFFAOYSA-N
MW709.40 g/mol
LogP8.80
Rot. Bonds6

About 2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzamide;2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzoic acid

2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzamide;2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzoic acid (PubChem CID 157486934) has the molecular formula C34H23Br2N5O3 and a molecular weight of 709.40 g/mol. Its IUPAC name is 2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzamide;2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzamide;2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzoic acid
PubChem CID157486934
Molecular FormulaC34H23Br2N5O3
Molecular Weight709.40 g/mol
Exact Mass707.02
IUPAC Name2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzamide;2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzoic acid
SMILES[C-]#[N+]c1ccc2c(c1)c(Br)cn2Cc1ccccc1C(=O)O.[C-]#[N+]c1ccc2c(c1)c(Br)cn2Cc1ccccc1C(N)=O
InChIInChI=1S/C17H12BrN3O.C17H11BrN2O2/c1-20-12-6-7-16-14(8-12)15(18)10-21(16)9-11-4-2-3-5-13(11)17(19)22;1-19-12-6-7-16-14(8-12)15(18)10-20(16)9-11-4-2-3-5-13(11)17(21)22/h2-8,10H,9H2,(H2,19,22);2-8,10H,9H2,(H,21,22)
InChIKeyBWVFJJAPYBIUHW-UHFFFAOYSA-N
XLogP8.80
TPSA98.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.40
LogP ≤ 58.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[6-[1-[(3-Carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682141
3-[[6-[1-[(3-Carbamoylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682144
3-[[6-[1-[(3-Acetamidophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 145998992
2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-3-methylindol-1-yl]methyl]phenyl]benzoic acid
CID 52921711
3-[[3-[4-(4-Acetamidophenyl)indol-1-yl]phenyl]methylamino]benzoic acid
CID 90671791
3-[[3-[4-(4-Methylphenyl)indol-1-yl]phenyl]methylamino]benzoic acid
CID 90671792
3-[[6-(1-Benzylindol-6-yl)indol-1-yl]methyl]benzoic acid
CID 90682146
3-[[3-(4-Phenylindol-1-yl)phenyl]methylamino]benzoic acid
CID 67313507
2-[[1-[(4-Bromophenyl)methyl]indole-3-carbonyl]amino]benzoic acid
CID 172864246
3-[[3-[4-(4-Carboxyphenyl)indol-1-yl]phenyl]methylamino]benzoic acid
CID 90671790
1h-Indole-6-carboxylic acid,2-(5-bromo-2-pyridinyl)-3-cyclopentyl-1-methyl-
CID 514280
3-[[6-[1-[(3-Aminophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 145998990

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzamide;2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzoic acid?
The IUPAC name of 2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzamide;2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzoic acid (CID 157486934) is 2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzamide;2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzamide;2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzamide;2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzoic acid is [C-]#[N+]c1ccc2c(c1)c(Br)cn2Cc1ccccc1C(=O)O.[C-]#[N+]c1ccc2c(c1)c(Br)cn2Cc1ccccc1C(N)=O.
What is the InChIKey of 2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzamide;2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzoic acid?
The InChIKey is BWVFJJAPYBIUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O.C17H11BrN2O2/c1-20-12-6-7-16-14(8-12)15(18)10-21(16)9-11-4-2-3-5-13(11)17(19)22;1-19-12-6-7-16-14(8-12)15(18)10-20(16)9-11-4-2-3-5-13(11)17(21)22/h2-8,10H,9H2,(H2,19,22);2-8,10H,9H2,(H,21,22).
What are the key properties of 2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzamide;2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzoic acid?
2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzamide;2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzoic acid has a molecular weight of 709.40 g/mol, XLogP of 8.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzamide;2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 157486934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).