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

C32H31N5O5S — CID 70063431

IUPACethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate
SMILES[H]/N=C(\N)c1ccc(CCC(=O)c2cn(C)c3ccc(N(CC(=O)OCC)S(=O)(=O)c4cccc5cnccc45)cc23)cc1
InChIInChI=1S/C32H31N5O5S/c1-3-42-31(39)20-37(43(40,41)30-6-4-5-23-18-35-16-15-25(23)30)24-12-13-28-26(17-24)27(19-36(28)2)29(38)14-9-21-7-10-22(11-8-21)32(33)34/h4-8,10-13,15-19H,3,9,14,20H2,1-2H3,(H3,33,34)
InChIKeyNQTUMDYMAAGOSQ-UHFFFAOYSA-N
MW597.70 g/mol
LogP4.58
Rot. Bonds11

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

ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate (PubChem CID 70063431) has the molecular formula C32H31N5O5S and a molecular weight of 597.70 g/mol. Its IUPAC name is ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate
PubChem CID70063431
Molecular FormulaC32H31N5O5S
Molecular Weight597.70 g/mol
Exact Mass597.20
IUPAC Nameethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate
SMILES[H]/N=C(\N)c1ccc(CCC(=O)c2cn(C)c3ccc(N(CC(=O)OCC)S(=O)(=O)c4cccc5cnccc45)cc23)cc1
InChIInChI=1S/C32H31N5O5S/c1-3-42-31(39)20-37(43(40,41)30-6-4-5-23-18-35-16-15-25(23)30)24-12-13-28-26(17-24)27(19-36(28)2)29(38)14-9-21-7-10-22(11-8-21)32(33)34/h4-8,10-13,15-19H,3,9,14,20H2,1-2H3,(H3,33,34)
InChIKeyNQTUMDYMAAGOSQ-UHFFFAOYSA-N
XLogP4.58
TPSA148.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.70
LogP ≤ 54.58
H-Bond Donors ≤ 52
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-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate;hydrochloride
CID 70062608
ethyl 2-[butylsulfonyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]amino]acetate;hydrochloride
CID 160915325
ethyl 2-[[3-[3-[4-(N-methoxycarbonylcarbamimidoyl)phenyl]propanoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetate
CID 173251410
4-[3-[6-(isoquinolin-5-ylsulfonylamino)-1-methylindol-3-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride
CID 70063609
ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-propylamino]acetate
CID 70065441
ethyl 3-(N-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonylanilino)propanoate;hydroiodide
CID 70063811
ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate;hydrochloride
CID 70064736
N-[(4-carbamimidoylphenyl)methyl]-5-(2-isoquinolin-5-ylsulfonylhydrazinyl)-1-methylindole-3-carboxamide;hydrochloride
CID 70064240
ethyl 2-[[3-[2-(4-carbamimidoylphenyl)acetyl]-1-methylindol-6-yl]-(pyridine-3-carbonyl)amino]acetate;hydrochloride
CID 70066051
2-[butanoyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-6-yl]amino]acetic acid
CID 70063350
2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetic acid
CID 54026175
ethyl 2-[[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-naphthalen-2-ylsulfonylamino]acetate
CID 70239232

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate?
The IUPAC name of ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate (CID 70063431) is ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate.
What is the SMILES notation for ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate?
The canonical SMILES for ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate is [H]/N=C(\N)c1ccc(CCC(=O)c2cn(C)c3ccc(N(CC(=O)OCC)S(=O)(=O)c4cccc5cnccc45)cc23)cc1.
What is the InChIKey of ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate?
The InChIKey is NQTUMDYMAAGOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O5S/c1-3-42-31(39)20-37(43(40,41)30-6-4-5-23-18-35-16-15-25(23)30)24-12-13-28-26(17-24)27(19-36(28)2)29(38)14-9-21-7-10-22(11-8-21)32(33)34/h4-8,10-13,15-19H,3,9,14,20H2,1-2H3,(H3,33,34).
What are the key properties of ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate?
ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate has a molecular weight of 597.70 g/mol, XLogP of 4.58, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate is sourced from PubChem (CID 70063431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).