N-[(4-carbamimidoylphenyl)methyl]-5-(2-isoquinolin-5-ylsulfonylhydrazinyl)-1-methylindole-3-carboxamide;hydrochloride

C27H26ClN7O3S — CID 70064240

IUPACN-[(4-carbamimidoylphenyl)methyl]-5-(2-isoquinolin-5-ylsulfonylhydrazinyl)-1-methylindole-3-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(=O)c2cn(C)c3ccc(NNS(=O)(=O)c4cccc5cnccc45)cc23)cc1
InChIInChI=1S/C27H25N7O3S.ClH/c1-34-16-23(27(35)31-14-17-5-7-18(8-6-17)26(28)29)22-13-20(9-10-24(22)34)32-33-38(36,37)25-4-2-3-19-15-30-12-11-21(19)25;/h2-13,15-16,32-33H,14H2,1H3,(H3,28,29)(H,31,35);1H
InChIKeyXWHMAIVSSJGBAS-UHFFFAOYSA-N
MW564.07 g/mol
LogP3.67
Rot. Bonds8

About N-[(4-carbamimidoylphenyl)methyl]-5-(2-isoquinolin-5-ylsulfonylhydrazinyl)-1-methylindole-3-carboxamide;hydrochloride

N-[(4-carbamimidoylphenyl)methyl]-5-(2-isoquinolin-5-ylsulfonylhydrazinyl)-1-methylindole-3-carboxamide;hydrochloride (PubChem CID 70064240) has the molecular formula C27H26ClN7O3S and a molecular weight of 564.07 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-5-(2-isoquinolin-5-ylsulfonylhydrazinyl)-1-methylindole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-5-(2-isoquinolin-5-ylsulfonylhydrazinyl)-1-methylindole-3-carboxamide;hydrochloride
PubChem CID70064240
Molecular FormulaC27H26ClN7O3S
Molecular Weight564.07 g/mol
Exact Mass563.15
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-5-(2-isoquinolin-5-ylsulfonylhydrazinyl)-1-methylindole-3-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(=O)c2cn(C)c3ccc(NNS(=O)(=O)c4cccc5cnccc45)cc23)cc1
InChIInChI=1S/C27H25N7O3S.ClH/c1-34-16-23(27(35)31-14-17-5-7-18(8-6-17)26(28)29)22-13-20(9-10-24(22)34)32-33-38(36,37)25-4-2-3-19-15-30-12-11-21(19)25;/h2-13,15-16,32-33H,14H2,1H3,(H3,28,29)(H,31,35);1H
InChIKeyXWHMAIVSSJGBAS-UHFFFAOYSA-N
XLogP3.67
TPSA154.99 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.07
LogP ≤ 53.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate;hydrochloride
CID 70062608
4-[3-[6-(isoquinolin-5-ylsulfonylamino)-1-methylindol-3-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride
CID 70063609
2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetic acid
CID 54026175
ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate
CID 70063431
4-[3-[6-(isoquinolin-5-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride
CID 18366987
[1-methyl-5-(quinolin-8-ylsulfonylamino)indol-3-yl] N-(4-carbamimidoylphenyl)carbamate;hydrochloride
CID 70065019
N-[(4-carbamimidoylphenyl)methyl]-6-[(3-chlorophenyl)sulfonylamino]naphthalene-1-carboxamide;hydrochloride
CID 67614478
N-[(4-carbamimidoylphenyl)methyl]-6-(2-oxoethylamino)naphthalene-1-carboxamide
CID 173306551
4-[[1-methyl-5-(quinolin-8-ylsulfonylamino)indol-2-yl]methyl]benzenecarboximidamide;hydrochloride
CID 23302532
1-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]indole-3-carboxamide
CID 34640881
methyl 2-[[1-[3-(4-carbamimidoylphenyl)propyl]-2,3-dimethylindol-5-yl]amino]-2-quinolin-8-ylsulfonylacetate;hydroiodide
CID 70065928
4-[2-[1-methyl-6-(quinolin-8-ylsulfonylamino)imidazo[4,5-b]pyridin-2-yl]ethyl]benzenecarboximidamide;hydrochloride
CID 23296474

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-5-(2-isoquinolin-5-ylsulfonylhydrazinyl)-1-methylindole-3-carboxamide;hydrochloride?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-5-(2-isoquinolin-5-ylsulfonylhydrazinyl)-1-methylindole-3-carboxamide;hydrochloride (CID 70064240) is N-[(4-carbamimidoylphenyl)methyl]-5-(2-isoquinolin-5-ylsulfonylhydrazinyl)-1-methylindole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-5-(2-isoquinolin-5-ylsulfonylhydrazinyl)-1-methylindole-3-carboxamide;hydrochloride?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-5-(2-isoquinolin-5-ylsulfonylhydrazinyl)-1-methylindole-3-carboxamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CNC(=O)c2cn(C)c3ccc(NNS(=O)(=O)c4cccc5cnccc45)cc23)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-5-(2-isoquinolin-5-ylsulfonylhydrazinyl)-1-methylindole-3-carboxamide;hydrochloride?
The InChIKey is XWHMAIVSSJGBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O3S.ClH/c1-34-16-23(27(35)31-14-17-5-7-18(8-6-17)26(28)29)22-13-20(9-10-24(22)34)32-33-38(36,37)25-4-2-3-19-15-30-12-11-21(19)25;/h2-13,15-16,32-33H,14H2,1H3,(H3,28,29)(H,31,35);1H.
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-5-(2-isoquinolin-5-ylsulfonylhydrazinyl)-1-methylindole-3-carboxamide;hydrochloride?
N-[(4-carbamimidoylphenyl)methyl]-5-(2-isoquinolin-5-ylsulfonylhydrazinyl)-1-methylindole-3-carboxamide;hydrochloride has a molecular weight of 564.07 g/mol, XLogP of 3.67, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-5-(2-isoquinolin-5-ylsulfonylhydrazinyl)-1-methylindole-3-carboxamide;hydrochloride is sourced from PubChem (CID 70064240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).