ethyl 2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate;hydrochloride

C31H31ClN6O5S — CID 70062608

IUPACethyl 2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(=O)c2cn(C)c3ccc(N(CC(=O)OCC)S(=O)(=O)c4cccc5cnccc45)cc23)cc1
InChIInChI=1S/C31H30N6O5S.ClH/c1-3-42-29(38)19-37(43(40,41)28-6-4-5-22-17-34-14-13-24(22)28)23-11-12-27-25(15-23)26(18-36(27)2)31(39)35-16-20-7-9-21(10-8-20)30(32)33;/h4-15,17-18H,3,16,19H2,1-2H3,(H3,32,33)(H,35,39);1H
InChIKeyZTVFSCAMKZHNCX-UHFFFAOYSA-N
MW635.15 g/mol
LogP4.12
Rot. Bonds10

About ethyl 2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate;hydrochloride

ethyl 2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate;hydrochloride (PubChem CID 70062608) has the molecular formula C31H31ClN6O5S and a molecular weight of 635.15 g/mol. Its IUPAC name is ethyl 2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate;hydrochloride
PubChem CID70062608
Molecular FormulaC31H31ClN6O5S
Molecular Weight635.15 g/mol
Exact Mass634.18
IUPAC Nameethyl 2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(=O)c2cn(C)c3ccc(N(CC(=O)OCC)S(=O)(=O)c4cccc5cnccc45)cc23)cc1
InChIInChI=1S/C31H30N6O5S.ClH/c1-3-42-29(38)19-37(43(40,41)28-6-4-5-22-17-34-14-13-24(22)28)23-11-12-27-25(15-23)26(18-36(27)2)31(39)35-16-20-7-9-21(10-8-20)30(32)33;/h4-15,17-18H,3,16,19H2,1-2H3,(H3,32,33)(H,35,39);1H
InChIKeyZTVFSCAMKZHNCX-UHFFFAOYSA-N
XLogP4.12
TPSA160.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.15
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate
CID 70063431
N-[(4-carbamimidoylphenyl)methyl]-5-(2-isoquinolin-5-ylsulfonylhydrazinyl)-1-methylindole-3-carboxamide;hydrochloride
CID 70064240
2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetic acid
CID 54026175
ethyl 2-[butylsulfonyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]amino]acetate;hydrochloride
CID 160915325
4-[3-[6-(isoquinolin-5-ylsulfonylamino)-1-methylindol-3-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride
CID 70063609
ethyl 2-[[3-[3-[4-(N-methoxycarbonylcarbamimidoyl)phenyl]propanoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetate
CID 173251410
ethyl 2-[[3-[2-(4-carbamimidoylphenyl)acetyl]-1-methylindol-6-yl]-(pyridine-3-carbonyl)amino]acetate;hydrochloride
CID 70066051
ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate
CID 23296492
2-[[5-[(4-carbamimidoylphenyl)methylcarbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid
CID 68972193
ethyl 2-[5-[benzenesulfonyl-(2-ethoxy-2-oxoethyl)amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;hydrochloride
CID 23302431
2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylindol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride
CID 23302565
ethyl 4-amino-2-[[2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetyl]amino]-4-oxobutanoate
CID 23302851

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate;hydrochloride?
The IUPAC name of ethyl 2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate;hydrochloride (CID 70062608) is ethyl 2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CNC(=O)c2cn(C)c3ccc(N(CC(=O)OCC)S(=O)(=O)c4cccc5cnccc45)cc23)cc1.
What is the InChIKey of ethyl 2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate;hydrochloride?
The InChIKey is ZTVFSCAMKZHNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O5S.ClH/c1-3-42-29(38)19-37(43(40,41)28-6-4-5-22-17-34-14-13-24(22)28)23-11-12-27-25(15-23)26(18-36(27)2)31(39)35-16-20-7-9-21(10-8-20)30(32)33;/h4-15,17-18H,3,16,19H2,1-2H3,(H3,32,33)(H,35,39);1H.
What are the key properties of ethyl 2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate;hydrochloride?
ethyl 2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate;hydrochloride has a molecular weight of 635.15 g/mol, XLogP of 4.12, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate;hydrochloride is sourced from PubChem (CID 70062608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).