4-[3-[6-(isoquinolin-5-ylsulfonylamino)-1-methylindol-3-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride

C28H26ClN5O3S — CID 70063609

IUPAC4-[3-[6-(isoquinolin-5-ylsulfonylamino)-1-methylindol-3-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CCC(=O)c2cn(C)c3cc(NS(=O)(=O)c4cccc5cnccc45)ccc23)cc1
InChIInChI=1S/C28H25N5O3S.ClH/c1-33-17-24(26(34)12-7-18-5-8-19(9-6-18)28(29)30)23-11-10-21(15-25(23)33)32-37(35,36)27-4-2-3-20-16-31-14-13-22(20)27;/h2-6,8-11,13-17,32H,7,12H2,1H3,(H3,29,30);1H
InChIKeyGTJRWSDYSXRXSA-UHFFFAOYSA-N
MW548.07 g/mol
LogP5.05
Rot. Bonds8

About 4-[3-[6-(isoquinolin-5-ylsulfonylamino)-1-methylindol-3-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride

4-[3-[6-(isoquinolin-5-ylsulfonylamino)-1-methylindol-3-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride (PubChem CID 70063609) has the molecular formula C28H26ClN5O3S and a molecular weight of 548.07 g/mol. Its IUPAC name is 4-[3-[6-(isoquinolin-5-ylsulfonylamino)-1-methylindol-3-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name4-[3-[6-(isoquinolin-5-ylsulfonylamino)-1-methylindol-3-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride
PubChem CID70063609
Molecular FormulaC28H26ClN5O3S
Molecular Weight548.07 g/mol
Exact Mass547.14
IUPAC Name4-[3-[6-(isoquinolin-5-ylsulfonylamino)-1-methylindol-3-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CCC(=O)c2cn(C)c3cc(NS(=O)(=O)c4cccc5cnccc45)ccc23)cc1
InChIInChI=1S/C28H25N5O3S.ClH/c1-33-17-24(26(34)12-7-18-5-8-19(9-6-18)28(29)30)23-11-10-21(15-25(23)33)32-37(35,36)27-4-2-3-20-16-31-14-13-22(20)27;/h2-6,8-11,13-17,32H,7,12H2,1H3,(H3,29,30);1H
InChIKeyGTJRWSDYSXRXSA-UHFFFAOYSA-N
XLogP5.05
TPSA130.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.07
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

4-[3-[6-(isoquinolin-5-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride
CID 18366987
N-[(4-carbamimidoylphenyl)methyl]-5-(2-isoquinolin-5-ylsulfonylhydrazinyl)-1-methylindole-3-carboxamide;hydrochloride
CID 70064240
ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate
CID 70063431
ethyl 2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate;hydrochloride
CID 70062608
N-[3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl]quinoline-8-sulfonamide
CID 54087620
4-[2-[1-methyl-6-(quinolin-8-ylsulfonylamino)imidazo[4,5-b]pyridin-2-yl]ethyl]benzenecarboximidamide;hydrochloride
CID 23296474
[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl] N-phenylcarbamate;hydrochloride
CID 70066202
2-[butanoyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-6-yl]amino]acetic acid
CID 70063350
[1-methyl-5-(quinolin-8-ylsulfonylamino)indol-3-yl] N-(4-carbamimidoylphenyl)carbamate;hydrochloride
CID 70065019
4-[[1-methyl-5-(quinolin-8-ylsulfonylamino)indol-2-yl]methyl]benzenecarboximidamide;hydrochloride
CID 23302532
ethyl 2-[[3-[3-[4-(N-methoxycarbonylcarbamimidoyl)phenyl]propanoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetate
CID 173251410
2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetic acid
CID 54026175

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-(isoquinolin-5-ylsulfonylamino)-1-methylindol-3-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride?
The IUPAC name of 4-[3-[6-(isoquinolin-5-ylsulfonylamino)-1-methylindol-3-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride (CID 70063609) is 4-[3-[6-(isoquinolin-5-ylsulfonylamino)-1-methylindol-3-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride.
What is the SMILES notation for 4-[3-[6-(isoquinolin-5-ylsulfonylamino)-1-methylindol-3-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride?
The canonical SMILES for 4-[3-[6-(isoquinolin-5-ylsulfonylamino)-1-methylindol-3-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CCC(=O)c2cn(C)c3cc(NS(=O)(=O)c4cccc5cnccc45)ccc23)cc1.
What is the InChIKey of 4-[3-[6-(isoquinolin-5-ylsulfonylamino)-1-methylindol-3-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride?
The InChIKey is GTJRWSDYSXRXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O3S.ClH/c1-33-17-24(26(34)12-7-18-5-8-19(9-6-18)28(29)30)23-11-10-21(15-25(23)33)32-37(35,36)27-4-2-3-20-16-31-14-13-22(20)27;/h2-6,8-11,13-17,32H,7,12H2,1H3,(H3,29,30);1H.
What are the key properties of 4-[3-[6-(isoquinolin-5-ylsulfonylamino)-1-methylindol-3-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride?
4-[3-[6-(isoquinolin-5-ylsulfonylamino)-1-methylindol-3-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride has a molecular weight of 548.07 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-(isoquinolin-5-ylsulfonylamino)-1-methylindol-3-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 70063609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).