[1-methyl-5-(quinolin-8-ylsulfonylamino)indol-3-yl] N-(4-carbamimidoylphenyl)carbamate;hydrochloride

C26H23ClN6O4S — CID 70065019

IUPAC[1-methyl-5-(quinolin-8-ylsulfonylamino)indol-3-yl] N-(4-carbamimidoylphenyl)carbamate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(=O)Oc2cn(C)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc23)cc1
InChIInChI=1S/C26H22N6O4S.ClH/c1-32-15-22(36-26(33)30-18-9-7-17(8-10-18)25(27)28)20-14-19(11-12-21(20)32)31-37(34,35)23-6-2-4-16-5-3-13-29-24(16)23;/h2-15,31H,1H3,(H3,27,28)(H,30,33);1H
InChIKeyZTRLMYLQXQVKRH-UHFFFAOYSA-N
MW551.03 g/mol
LogP4.84
Rot. Bonds6

About [1-methyl-5-(quinolin-8-ylsulfonylamino)indol-3-yl] N-(4-carbamimidoylphenyl)carbamate;hydrochloride

[1-methyl-5-(quinolin-8-ylsulfonylamino)indol-3-yl] N-(4-carbamimidoylphenyl)carbamate;hydrochloride (PubChem CID 70065019) has the molecular formula C26H23ClN6O4S and a molecular weight of 551.03 g/mol. Its IUPAC name is [1-methyl-5-(quinolin-8-ylsulfonylamino)indol-3-yl] N-(4-carbamimidoylphenyl)carbamate;hydrochloride.

Molecular Properties

Compound Name[1-methyl-5-(quinolin-8-ylsulfonylamino)indol-3-yl] N-(4-carbamimidoylphenyl)carbamate;hydrochloride
PubChem CID70065019
Molecular FormulaC26H23ClN6O4S
Molecular Weight551.03 g/mol
Exact Mass550.12
IUPAC Name[1-methyl-5-(quinolin-8-ylsulfonylamino)indol-3-yl] N-(4-carbamimidoylphenyl)carbamate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(=O)Oc2cn(C)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc23)cc1
InChIInChI=1S/C26H22N6O4S.ClH/c1-32-15-22(36-26(33)30-18-9-7-17(8-10-18)25(27)28)20-14-19(11-12-21(20)32)31-37(34,35)23-6-2-4-16-5-3-13-29-24(16)23;/h2-15,31H,1H3,(H3,27,28)(H,30,33);1H
InChIKeyZTRLMYLQXQVKRH-UHFFFAOYSA-N
XLogP4.84
TPSA152.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.03
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[[1-methyl-5-(quinolin-8-ylsulfonylamino)indol-2-yl]methyl]benzenecarboximidamide;hydrochloride
CID 23302532
4-[2-[1-methyl-6-(quinolin-8-ylsulfonylamino)imidazo[4,5-b]pyridin-2-yl]ethyl]benzenecarboximidamide;hydrochloride
CID 23296474
ethyl 2-[2-[(4-carbamimidoylphenoxy)methyl]-5-(quinolin-8-ylsulfonylamino)benzimidazol-1-yl]acetate
CID 23296501
4-[[3-bromo-6-(quinolin-8-ylsulfonylamino)-1-benzofuran-2-yl]methyl]benzenecarboximidamide
CID 23302369
N-[4-(quinolin-8-ylsulfonylamino)phenyl]acetamide
CID 2443922
4-[3-[6-(isoquinolin-5-ylsulfonylamino)-1-methylindol-3-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride
CID 70063609
2-[[2-(4-carbamimidoylanilino)-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid
CID 23302333
N-[3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl]quinoline-8-sulfonamide
CID 54087620
4-quinolin-8-ylsulfonylbenzenecarboximidamide
CID 57159416
methyl 2-[[1-[3-(4-carbamimidoylphenyl)propyl]-2,3-dimethylindol-5-yl]amino]-2-quinolin-8-ylsulfonylacetate;hydroiodide
CID 70065928
N-[(4-carbamimidoylphenyl)methyl]-5-(2-isoquinolin-5-ylsulfonylhydrazinyl)-1-methylindole-3-carboxamide;hydrochloride
CID 70064240
2-methoxy-4-(quinolin-8-ylsulfonylamino)benzoic acid
CID 118468092

Frequently Asked Questions

What is the IUPAC name of [1-methyl-5-(quinolin-8-ylsulfonylamino)indol-3-yl] N-(4-carbamimidoylphenyl)carbamate;hydrochloride?
The IUPAC name of [1-methyl-5-(quinolin-8-ylsulfonylamino)indol-3-yl] N-(4-carbamimidoylphenyl)carbamate;hydrochloride (CID 70065019) is [1-methyl-5-(quinolin-8-ylsulfonylamino)indol-3-yl] N-(4-carbamimidoylphenyl)carbamate;hydrochloride.
What is the SMILES notation for [1-methyl-5-(quinolin-8-ylsulfonylamino)indol-3-yl] N-(4-carbamimidoylphenyl)carbamate;hydrochloride?
The canonical SMILES for [1-methyl-5-(quinolin-8-ylsulfonylamino)indol-3-yl] N-(4-carbamimidoylphenyl)carbamate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(NC(=O)Oc2cn(C)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc23)cc1.
What is the InChIKey of [1-methyl-5-(quinolin-8-ylsulfonylamino)indol-3-yl] N-(4-carbamimidoylphenyl)carbamate;hydrochloride?
The InChIKey is ZTRLMYLQXQVKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O4S.ClH/c1-32-15-22(36-26(33)30-18-9-7-17(8-10-18)25(27)28)20-14-19(11-12-21(20)32)31-37(34,35)23-6-2-4-16-5-3-13-29-24(16)23;/h2-15,31H,1H3,(H3,27,28)(H,30,33);1H.
What are the key properties of [1-methyl-5-(quinolin-8-ylsulfonylamino)indol-3-yl] N-(4-carbamimidoylphenyl)carbamate;hydrochloride?
[1-methyl-5-(quinolin-8-ylsulfonylamino)indol-3-yl] N-(4-carbamimidoylphenyl)carbamate;hydrochloride has a molecular weight of 551.03 g/mol, XLogP of 4.84, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-5-(quinolin-8-ylsulfonylamino)indol-3-yl] N-(4-carbamimidoylphenyl)carbamate;hydrochloride is sourced from PubChem (CID 70065019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).