3-bromo-N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide

C25H23BrN6O — CID 11827247

IUPAC3-bromo-N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(CNC(=O)c2c(Br)c3ccccc3n2Cc2cccc(/C(N)=N/[H])c2)c1
InChIInChI=1S/C25H23BrN6O/c26-21-19-9-1-2-10-20(19)32(14-16-6-4-8-18(12-16)24(29)30)22(21)25(33)31-13-15-5-3-7-17(11-15)23(27)28/h1-12H,13-14H2,(H3,27,28)(H3,29,30)(H,31,33)
InChIKeyNVOVMNVSNWBIRX-UHFFFAOYSA-N
MW503.40 g/mol
LogP3.95
Rot. Bonds7

About 3-bromo-N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide

3-bromo-N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide (PubChem CID 11827247) has the molecular formula C25H23BrN6O and a molecular weight of 503.40 g/mol. Its IUPAC name is 3-bromo-N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide
PubChem CID11827247
Molecular FormulaC25H23BrN6O
Molecular Weight503.40 g/mol
Exact Mass502.11
IUPAC Name3-bromo-N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(CNC(=O)c2c(Br)c3ccccc3n2Cc2cccc(/C(N)=N/[H])c2)c1
InChIInChI=1S/C25H23BrN6O/c26-21-19-9-1-2-10-20(19)32(14-16-6-4-8-18(12-16)24(29)30)22(21)25(33)31-13-15-5-3-7-17(11-15)23(27)28/h1-12H,13-14H2,(H3,27,28)(H3,29,30)(H,31,33)
InChIKeyNVOVMNVSNWBIRX-UHFFFAOYSA-N
XLogP3.95
TPSA133.77 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.40
LogP ≤ 53.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide?
The IUPAC name of 3-bromo-N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide (CID 11827247) is 3-bromo-N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide.
What is the SMILES notation for 3-bromo-N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide?
The canonical SMILES for 3-bromo-N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide is [H]/N=C(\N)c1cccc(CNC(=O)c2c(Br)c3ccccc3n2Cc2cccc(/C(N)=N/[H])c2)c1.
What is the InChIKey of 3-bromo-N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide?
The InChIKey is NVOVMNVSNWBIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN6O/c26-21-19-9-1-2-10-20(19)32(14-16-6-4-8-18(12-16)24(29)30)22(21)25(33)31-13-15-5-3-7-17(11-15)23(27)28/h1-12H,13-14H2,(H3,27,28)(H3,29,30)(H,31,33).
What are the key properties of 3-bromo-N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide?
3-bromo-N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide has a molecular weight of 503.40 g/mol, XLogP of 3.95, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N,1-bis[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide is sourced from PubChem (CID 11827247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).