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

C25H20BrN5O — CID 10929016

IUPAC3-bromo-N-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]indole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(CNC(=O)c2c(Br)c3ccccc3n2Cc2cccc(C#N)c2)c1
InChIInChI=1S/C25H20BrN5O/c26-22-20-9-1-2-10-21(20)31(15-18-7-3-5-16(11-18)13-27)23(22)25(32)30-14-17-6-4-8-19(12-17)24(28)29/h1-12H,14-15H2,(H3,28,29)(H,30,32)
InChIKeyNXMSVKKTFSBWLH-UHFFFAOYSA-N
MW486.37 g/mol
LogP4.54
Rot. Bonds6

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

3-bromo-N-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]indole-2-carboxamide (PubChem CID 10929016) has the molecular formula C25H20BrN5O and a molecular weight of 486.37 g/mol. Its IUPAC name is 3-bromo-N-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]indole-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]indole-2-carboxamide
PubChem CID10929016
Molecular FormulaC25H20BrN5O
Molecular Weight486.37 g/mol
Exact Mass485.09
IUPAC Name3-bromo-N-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]indole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(CNC(=O)c2c(Br)c3ccccc3n2Cc2cccc(C#N)c2)c1
InChIInChI=1S/C25H20BrN5O/c26-22-20-9-1-2-10-21(20)31(15-18-7-3-5-16(11-18)13-27)23(22)25(32)30-14-17-6-4-8-19(12-17)24(28)29/h1-12H,14-15H2,(H3,28,29)(H,30,32)
InChIKeyNXMSVKKTFSBWLH-UHFFFAOYSA-N
XLogP4.54
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.37
LogP ≤ 54.54
H-Bond Donors ≤ 53
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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Related Compounds

3-bromo-1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]indole-2-carboxamide
CID 10983794
N,1-bis[(3-carbamimidoylphenyl)methyl]-3-chloroindole-2-carboxamide
CID 10389462
N-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]-4-methylindole-2-carboxamide
CID 10949866
3-bromo-N,1-bis[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide
CID 10864217
1-[(3-cyanophenyl)methyl]-3-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide
CID 10994788
1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-hydroxyindole-2-carboxamide
CID 10071127
1-[(3-carbamimidoylphenyl)methyl]-N-[(4-chlorophenyl)methyl]indole-2-carboxamide
CID 10905825
1-[(3-carbamimidoylphenyl)methyl]-N-ethylindole-2-carboxamide
CID 141010603
1-[(3-cyanophenyl)methyl]-4-hydroxy-N-(naphthalen-1-ylmethyl)indole-2-carboxamide
CID 10950077
3-carbamimidoyl-N-[(4-carbamimidoylphenyl)methyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxamide
CID 146459893
1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide
CID 10946700
[4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-phenylmethoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;iodide;hydroiodide
CID 18327665

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]indole-2-carboxamide?
The IUPAC name of 3-bromo-N-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]indole-2-carboxamide (CID 10929016) is 3-bromo-N-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]indole-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]indole-2-carboxamide?
The canonical SMILES for 3-bromo-N-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]indole-2-carboxamide is [H]/N=C(\N)c1cccc(CNC(=O)c2c(Br)c3ccccc3n2Cc2cccc(C#N)c2)c1.
What is the InChIKey of 3-bromo-N-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]indole-2-carboxamide?
The InChIKey is NXMSVKKTFSBWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN5O/c26-22-20-9-1-2-10-21(20)31(15-18-7-3-5-16(11-18)13-27)23(22)25(32)30-14-17-6-4-8-19(12-17)24(28)29/h1-12H,14-15H2,(H3,28,29)(H,30,32).
What are the key properties of 3-bromo-N-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]indole-2-carboxamide?
3-bromo-N-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]indole-2-carboxamide has a molecular weight of 486.37 g/mol, XLogP of 4.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]indole-2-carboxamide is sourced from PubChem (CID 10929016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).