2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylindol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride

C28H26ClN5O4S — CID 23302565

IUPAC2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylindol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(Cc2cc3cc(N(CC(=O)O)S(=O)(=O)c4cccc5cccnc45)ccc3n2C)cc1
InChIInChI=1S/C28H25N5O4S.ClH/c1-32-23(14-18-7-9-20(10-8-18)28(29)30)16-21-15-22(11-12-24(21)32)33(17-26(34)35)38(36,37)25-6-2-4-19-5-3-13-31-27(19)25;/h2-13,15-16H,14,17H2,1H3,(H3,29,30)(H,34,35);1H
InChIKeyQSMHTWHZSRULTK-UHFFFAOYSA-N
MW564.07 g/mol
LogP4.30
Rot. Bonds8

About 2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylindol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride

2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylindol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride (PubChem CID 23302565) has the molecular formula C28H26ClN5O4S and a molecular weight of 564.07 g/mol. Its IUPAC name is 2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylindol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylindol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride
PubChem CID23302565
Molecular FormulaC28H26ClN5O4S
Molecular Weight564.07 g/mol
Exact Mass563.14
IUPAC Name2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylindol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(Cc2cc3cc(N(CC(=O)O)S(=O)(=O)c4cccc5cccnc45)ccc3n2C)cc1
InChIInChI=1S/C28H25N5O4S.ClH/c1-32-23(14-18-7-9-20(10-8-18)28(29)30)16-21-15-22(11-12-24(21)32)33(17-26(34)35)38(36,37)25-6-2-4-19-5-3-13-31-27(19)25;/h2-13,15-16H,14,17H2,1H3,(H3,29,30)(H,34,35);1H
InChIKeyQSMHTWHZSRULTK-UHFFFAOYSA-N
XLogP4.30
TPSA142.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.07
LogP ≤ 54.30
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

2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride
CID 23302796
4-[[1-methyl-5-(quinolin-8-ylsulfonylamino)indol-2-yl]methyl]benzenecarboximidamide;hydrochloride
CID 23302532
2-[[2-(4-carbamimidoylanilino)-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid
CID 23302333
2-[[3-[(5-carbamimidoyl-2-pyridinyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride
CID 21250149
4-[[1-methyl-5-[[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-2-oxoethyl]-quinolin-8-ylsulfonylamino]benzimidazol-2-yl]methyl]benzenecarboximidamide;dihydrochloride
CID 23302289
2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetic acid
CID 54026175
ethyl 4-amino-2-[[2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetyl]amino]-4-oxobutanoate
CID 23302851
2-(N-quinolin-8-ylsulfonylanilino)acetic acid
CID 146018152
methyl 2-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate
CID 139912389
ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate
CID 23296492
4-[2-[1-methyl-6-(quinolin-8-ylsulfonylamino)imidazo[4,5-b]pyridin-2-yl]ethyl]benzenecarboximidamide;hydrochloride
CID 23296474
ethyl 2-[[3-[[4-(N-hexadecoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate
CID 139912409

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylindol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride?
The IUPAC name of 2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylindol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride (CID 23302565) is 2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylindol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylindol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride?
The canonical SMILES for 2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylindol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride is Cl.[H]/N=C(\N)c1ccc(Cc2cc3cc(N(CC(=O)O)S(=O)(=O)c4cccc5cccnc45)ccc3n2C)cc1.
What is the InChIKey of 2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylindol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride?
The InChIKey is QSMHTWHZSRULTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O4S.ClH/c1-32-23(14-18-7-9-20(10-8-18)28(29)30)16-21-15-22(11-12-24(21)32)33(17-26(34)35)38(36,37)25-6-2-4-19-5-3-13-31-27(19)25;/h2-13,15-16H,14,17H2,1H3,(H3,29,30)(H,34,35);1H.
What are the key properties of 2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylindol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride?
2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylindol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride has a molecular weight of 564.07 g/mol, XLogP of 4.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylindol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride is sourced from PubChem (CID 23302565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).