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

C25H23ClN6O — CID 10389462

IUPACN,1-bis[(3-carbamimidoylphenyl)methyl]-3-chloroindole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(CNC(=O)c2c(Cl)c3ccccc3n2Cc2cccc(/C(N)=N/[H])c2)c1
InChIInChI=1S/C25H23ClN6O/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)
InChIKeyZBKZQMSDWQOTEJ-UHFFFAOYSA-N
MW458.95 g/mol
LogP3.84
Rot. Bonds7

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

N,1-bis[(3-carbamimidoylphenyl)methyl]-3-chloroindole-2-carboxamide (PubChem CID 10389462) has the molecular formula C25H23ClN6O and a molecular weight of 458.95 g/mol. Its IUPAC name is N,1-bis[(3-carbamimidoylphenyl)methyl]-3-chloroindole-2-carboxamide.

Molecular Properties

Compound NameN,1-bis[(3-carbamimidoylphenyl)methyl]-3-chloroindole-2-carboxamide
PubChem CID10389462
Molecular FormulaC25H23ClN6O
Molecular Weight458.95 g/mol
Exact Mass458.16
IUPAC NameN,1-bis[(3-carbamimidoylphenyl)methyl]-3-chloroindole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(CNC(=O)c2c(Cl)c3ccccc3n2Cc2cccc(/C(N)=N/[H])c2)c1
InChIInChI=1S/C25H23ClN6O/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)
InChIKeyZBKZQMSDWQOTEJ-UHFFFAOYSA-N
XLogP3.84
TPSA133.77 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 53.84
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-N-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]indole-2-carboxamide
CID 10929016
3-bromo-1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]indole-2-carboxamide
CID 10983794
3-bromo-N,1-bis[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide
CID 10864217
1-[(3-carbamimidoylphenyl)methyl]-N-[(4-chlorophenyl)methyl]indole-2-carboxamide
CID 10905825
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
9-[(3-chlorophenyl)methyl]carbazole-3-carboximidamide
CID 142911101
1-[(3-carbamimidoylphenyl)methyl]-N-ethylindole-2-carboxamide
CID 141010603
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
1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-(pyren-1-ylmethyl)indole-2-carboxamide
CID 10918387

Frequently Asked Questions

What is the IUPAC name of N,1-bis[(3-carbamimidoylphenyl)methyl]-3-chloroindole-2-carboxamide?
The IUPAC name of N,1-bis[(3-carbamimidoylphenyl)methyl]-3-chloroindole-2-carboxamide (CID 10389462) is N,1-bis[(3-carbamimidoylphenyl)methyl]-3-chloroindole-2-carboxamide.
What is the SMILES notation for N,1-bis[(3-carbamimidoylphenyl)methyl]-3-chloroindole-2-carboxamide?
The canonical SMILES for N,1-bis[(3-carbamimidoylphenyl)methyl]-3-chloroindole-2-carboxamide is [H]/N=C(\N)c1cccc(CNC(=O)c2c(Cl)c3ccccc3n2Cc2cccc(/C(N)=N/[H])c2)c1.
What is the InChIKey of N,1-bis[(3-carbamimidoylphenyl)methyl]-3-chloroindole-2-carboxamide?
The InChIKey is ZBKZQMSDWQOTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O/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 N,1-bis[(3-carbamimidoylphenyl)methyl]-3-chloroindole-2-carboxamide?
N,1-bis[(3-carbamimidoylphenyl)methyl]-3-chloroindole-2-carboxamide has a molecular weight of 458.95 g/mol, XLogP of 3.84, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-bis[(3-carbamimidoylphenyl)methyl]-3-chloroindole-2-carboxamide is sourced from PubChem (CID 10389462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).