ethyl 2-[[3-[2-(4-carbamimidoylphenyl)acetyl]-1-methylindol-6-yl]-(pyridine-3-carbonyl)amino]acetate;hydrochloride

C28H28ClN5O4 — CID 70066051

IUPACethyl 2-[[3-[2-(4-carbamimidoylphenyl)acetyl]-1-methylindol-6-yl]-(pyridine-3-carbonyl)amino]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CC(=O)c2cn(C)c3cc(N(CC(=O)OCC)C(=O)c4cccnc4)ccc23)cc1
InChIInChI=1S/C28H27N5O4.ClH/c1-3-37-26(35)17-33(28(36)20-5-4-12-31-15-20)21-10-11-22-23(16-32(2)24(22)14-21)25(34)13-18-6-8-19(9-7-18)27(29)30;/h4-12,14-16H,3,13,17H2,1-2H3,(H3,29,30);1H
InChIKeyIOXJCUZVNQUWIK-UHFFFAOYSA-N
MW534.02 g/mol
LogP3.91
Rot. Bonds9

About ethyl 2-[[3-[2-(4-carbamimidoylphenyl)acetyl]-1-methylindol-6-yl]-(pyridine-3-carbonyl)amino]acetate;hydrochloride

ethyl 2-[[3-[2-(4-carbamimidoylphenyl)acetyl]-1-methylindol-6-yl]-(pyridine-3-carbonyl)amino]acetate;hydrochloride (PubChem CID 70066051) has the molecular formula C28H28ClN5O4 and a molecular weight of 534.02 g/mol. Its IUPAC name is ethyl 2-[[3-[2-(4-carbamimidoylphenyl)acetyl]-1-methylindol-6-yl]-(pyridine-3-carbonyl)amino]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[[3-[2-(4-carbamimidoylphenyl)acetyl]-1-methylindol-6-yl]-(pyridine-3-carbonyl)amino]acetate;hydrochloride
PubChem CID70066051
Molecular FormulaC28H28ClN5O4
Molecular Weight534.02 g/mol
Exact Mass533.18
IUPAC Nameethyl 2-[[3-[2-(4-carbamimidoylphenyl)acetyl]-1-methylindol-6-yl]-(pyridine-3-carbonyl)amino]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CC(=O)c2cn(C)c3cc(N(CC(=O)OCC)C(=O)c4cccnc4)ccc23)cc1
InChIInChI=1S/C28H27N5O4.ClH/c1-3-37-26(35)17-33(28(36)20-5-4-12-31-15-20)21-10-11-22-23(16-32(2)24(22)14-21)25(34)13-18-6-8-19(9-7-18)27(29)30;/h4-12,14-16H,3,13,17H2,1-2H3,(H3,29,30);1H
InChIKeyIOXJCUZVNQUWIK-UHFFFAOYSA-N
XLogP3.91
TPSA131.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.02
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 2-[[3-[2-(4-carbamimidoylphenyl)acetyl]-1-methylindol-6-yl]-(pyridine-3-carbonyl)amino]acetate;hydrochloride with MolForge

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Related Compounds

ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(pyridine-3-carbonyl)amino]propanoate
CID 70062507
2-[butanoyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-6-yl]amino]acetic acid
CID 70063350
ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate
CID 70063431
ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(quinoline-8-carbonyl)amino]acetate
CID 70062871
ethyl 2-[butylsulfonyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]amino]acetate;hydrochloride
CID 160915325
ethyl 2-[4-methoxy-N-(pyridine-3-carbonyl)anilino]acetate
CID 20871823
ethyl 2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate;hydrochloride
CID 70062608
3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl]-(pyridine-3-carbonyl)amino]propanoic acid
CID 70064376
ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenoxy)methyl]-4-methylquinolin-7-yl]amino]acetate
CID 23296403
ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-propylamino]acetate
CID 70065441
ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate;hydrochloride
CID 70064736
ethyl 2-[[3-[3-[4-(N-methoxycarbonylcarbamimidoyl)phenyl]propanoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetate
CID 173251410

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[2-(4-carbamimidoylphenyl)acetyl]-1-methylindol-6-yl]-(pyridine-3-carbonyl)amino]acetate;hydrochloride?
The IUPAC name of ethyl 2-[[3-[2-(4-carbamimidoylphenyl)acetyl]-1-methylindol-6-yl]-(pyridine-3-carbonyl)amino]acetate;hydrochloride (CID 70066051) is ethyl 2-[[3-[2-(4-carbamimidoylphenyl)acetyl]-1-methylindol-6-yl]-(pyridine-3-carbonyl)amino]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[[3-[2-(4-carbamimidoylphenyl)acetyl]-1-methylindol-6-yl]-(pyridine-3-carbonyl)amino]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[[3-[2-(4-carbamimidoylphenyl)acetyl]-1-methylindol-6-yl]-(pyridine-3-carbonyl)amino]acetate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CC(=O)c2cn(C)c3cc(N(CC(=O)OCC)C(=O)c4cccnc4)ccc23)cc1.
What is the InChIKey of ethyl 2-[[3-[2-(4-carbamimidoylphenyl)acetyl]-1-methylindol-6-yl]-(pyridine-3-carbonyl)amino]acetate;hydrochloride?
The InChIKey is IOXJCUZVNQUWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4.ClH/c1-3-37-26(35)17-33(28(36)20-5-4-12-31-15-20)21-10-11-22-23(16-32(2)24(22)14-21)25(34)13-18-6-8-19(9-7-18)27(29)30;/h4-12,14-16H,3,13,17H2,1-2H3,(H3,29,30);1H.
What are the key properties of ethyl 2-[[3-[2-(4-carbamimidoylphenyl)acetyl]-1-methylindol-6-yl]-(pyridine-3-carbonyl)amino]acetate;hydrochloride?
ethyl 2-[[3-[2-(4-carbamimidoylphenyl)acetyl]-1-methylindol-6-yl]-(pyridine-3-carbonyl)amino]acetate;hydrochloride has a molecular weight of 534.02 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[2-(4-carbamimidoylphenyl)acetyl]-1-methylindol-6-yl]-(pyridine-3-carbonyl)amino]acetate;hydrochloride is sourced from PubChem (CID 70066051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).