3-bromo-N,1-bis[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide

C26H25BrN6O — CID 10864217

IUPAC3-bromo-N,1-bis[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(CNC(=O)c2c(Br)c3c(C)cccc3n2Cc2cccc(/C(N)=N/[H])c2)c1
InChIInChI=1S/C26H25BrN6O/c1-15-5-2-10-20-21(15)22(27)23(33(20)14-17-7-4-9-19(12-17)25(30)31)26(34)32-13-16-6-3-8-18(11-16)24(28)29/h2-12H,13-14H2,1H3,(H3,28,29)(H3,30,31)(H,32,34)
InChIKeyJBQWITKJQABBAY-UHFFFAOYSA-N
MW517.43 g/mol
LogP4.26
Rot. Bonds7

About 3-bromo-N,1-bis[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide

3-bromo-N,1-bis[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide (PubChem CID 10864217) has the molecular formula C26H25BrN6O and a molecular weight of 517.43 g/mol. Its IUPAC name is 3-bromo-N,1-bis[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N,1-bis[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide
PubChem CID10864217
Molecular FormulaC26H25BrN6O
Molecular Weight517.43 g/mol
Exact Mass516.13
IUPAC Name3-bromo-N,1-bis[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(CNC(=O)c2c(Br)c3c(C)cccc3n2Cc2cccc(/C(N)=N/[H])c2)c1
InChIInChI=1S/C26H25BrN6O/c1-15-5-2-10-20-21(15)22(27)23(33(20)14-17-7-4-9-19(12-17)25(30)31)26(34)32-13-16-6-3-8-18(11-16)24(28)29/h2-12H,13-14H2,1H3,(H3,28,29)(H3,30,31)(H,32,34)
InChIKeyJBQWITKJQABBAY-UHFFFAOYSA-N
XLogP4.26
TPSA133.77 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.43
LogP ≤ 54.26
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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Related Compounds

3-bromo-1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]indole-2-carboxamide
CID 10983794
3-bromo-N-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]indole-2-carboxamide
CID 10929016
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
1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-hydroxyindole-2-carboxamide
CID 10071127
1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide
CID 10946700
1-[(3-carbamimidoylphenyl)methyl]-N-[(4-chlorophenyl)methyl]indole-2-carboxamide
CID 10905825
1-[(3-carbamimidoylphenyl)methyl]-N-ethylindole-2-carboxamide
CID 141010603
acetic acid;(3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate
CID 70171565
1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-(pyren-1-ylmethyl)indole-2-carboxamide
CID 10918387
bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);bis(2,2,2-trifluoroacetate)
CID 139902848
N-[(3-carbamimidoylphenyl)methyl]azepane-1-carboxamide
CID 79152751

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N,1-bis[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide?
The IUPAC name of 3-bromo-N,1-bis[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide (CID 10864217) is 3-bromo-N,1-bis[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide.
What is the SMILES notation for 3-bromo-N,1-bis[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide?
The canonical SMILES for 3-bromo-N,1-bis[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide is [H]/N=C(\N)c1cccc(CNC(=O)c2c(Br)c3c(C)cccc3n2Cc2cccc(/C(N)=N/[H])c2)c1.
What is the InChIKey of 3-bromo-N,1-bis[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide?
The InChIKey is JBQWITKJQABBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN6O/c1-15-5-2-10-20-21(15)22(27)23(33(20)14-17-7-4-9-19(12-17)25(30)31)26(34)32-13-16-6-3-8-18(11-16)24(28)29/h2-12H,13-14H2,1H3,(H3,28,29)(H3,30,31)(H,32,34).
What are the key properties of 3-bromo-N,1-bis[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide?
3-bromo-N,1-bis[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide has a molecular weight of 517.43 g/mol, XLogP of 4.26, 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]-4-methylindole-2-carboxamide is sourced from PubChem (CID 10864217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).