2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetic acid

C29H26N6O5S — CID 54026175

IUPAC2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetic acid
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cn(C)c3cc(N(CC(=O)O)S(=O)(=O)c4cccc5cccnc45)ccc23)cc1
InChIInChI=1S/C29H26N6O5S/c1-34-16-23(29(38)33-15-18-7-9-20(10-8-18)28(30)31)22-12-11-21(14-24(22)34)35(17-26(36)37)41(39,40)25-6-2-4-19-5-3-13-32-27(19)25/h2-14,16H,15,17H2,1H3,(H3,30,31)(H,33,38)(H,36,37)
InChIKeyLCIIEFQOWGJOPF-UHFFFAOYSA-N
MW570.63 g/mol
LogP3.22
Rot. Bonds9

About 2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetic acid

2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetic acid (PubChem CID 54026175) has the molecular formula C29H26N6O5S and a molecular weight of 570.63 g/mol. Its IUPAC name is 2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetic acid
PubChem CID54026175
Molecular FormulaC29H26N6O5S
Molecular Weight570.63 g/mol
Exact Mass570.17
IUPAC Name2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetic acid
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cn(C)c3cc(N(CC(=O)O)S(=O)(=O)c4cccc5cccnc45)ccc23)cc1
InChIInChI=1S/C29H26N6O5S/c1-34-16-23(29(38)33-15-18-7-9-20(10-8-18)28(30)31)22-12-11-21(14-24(22)34)35(17-26(36)37)41(39,40)25-6-2-4-19-5-3-13-32-27(19)25/h2-14,16H,15,17H2,1H3,(H3,30,31)(H,33,38)(H,36,37)
InChIKeyLCIIEFQOWGJOPF-UHFFFAOYSA-N
XLogP3.22
TPSA171.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.63
LogP ≤ 53.22
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

2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylindol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride
CID 23302565
2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride
CID 23302796
ethyl 2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate;hydrochloride
CID 70062608
2-[[2-(4-carbamimidoylanilino)-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid
CID 23302333
ethyl 2-[[3-[3-[4-(N-methoxycarbonylcarbamimidoyl)phenyl]propanoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetate
CID 173251410
2-[[5-[(4-carbamimidoylphenyl)methylcarbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid
CID 68972193
2-[[3-[(5-carbamimidoyl-2-pyridinyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride
CID 21250149
ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate
CID 23296492
ethyl 4-amino-2-[[2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetyl]amino]-4-oxobutanoate
CID 23302851
N-[(4-carbamimidoylphenyl)methyl]-5-(2-isoquinolin-5-ylsulfonylhydrazinyl)-1-methylindole-3-carboxamide;hydrochloride
CID 70064240
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-(N-quinolin-8-ylsulfonylanilino)acetic acid
CID 146018152

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetic acid?
The IUPAC name of 2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetic acid (CID 54026175) is 2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetic acid.
What is the SMILES notation for 2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetic acid?
The canonical SMILES for 2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetic acid is [H]/N=C(\N)c1ccc(CNC(=O)c2cn(C)c3cc(N(CC(=O)O)S(=O)(=O)c4cccc5cccnc45)ccc23)cc1.
What is the InChIKey of 2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetic acid?
The InChIKey is LCIIEFQOWGJOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O5S/c1-34-16-23(29(38)33-15-18-7-9-20(10-8-18)28(30)31)22-12-11-21(14-24(22)34)35(17-26(36)37)41(39,40)25-6-2-4-19-5-3-13-32-27(19)25/h2-14,16H,15,17H2,1H3,(H3,30,31)(H,33,38)(H,36,37).
What are the key properties of 2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetic acid?
2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetic acid has a molecular weight of 570.63 g/mol, XLogP of 3.22, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetic acid is sourced from PubChem (CID 54026175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).