methyl 1-[2-[2-(4-carbamimidoylphenyl)ethyl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-2,3-dihydroindole-2-carboxylate;hydrochloride

C27H27ClN6O3 — CID 18412357

IUPACmethyl 1-[2-[2-(4-carbamimidoylphenyl)ethyl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-2,3-dihydroindole-2-carboxylate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N4c5ccccc5CC4C(=O)OC)cnc3n2C)cc1
InChIInChI=1S/C27H26N6O3.ClH/c1-32-23(12-9-16-7-10-17(11-8-16)24(28)29)31-20-13-19(15-30-25(20)32)26(34)33-21-6-4-3-5-18(21)14-22(33)27(35)36-2;/h3-8,10-11,13,15,22H,9,12,14H2,1-2H3,(H3,28,29);1H
InChIKeyJZEMCZKDXMKCSQ-UHFFFAOYSA-N
MW519.01 g/mol
LogP3.20
Rot. Bonds6

About methyl 1-[2-[2-(4-carbamimidoylphenyl)ethyl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-2,3-dihydroindole-2-carboxylate;hydrochloride

methyl 1-[2-[2-(4-carbamimidoylphenyl)ethyl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-2,3-dihydroindole-2-carboxylate;hydrochloride (PubChem CID 18412357) has the molecular formula C27H27ClN6O3 and a molecular weight of 519.01 g/mol. Its IUPAC name is methyl 1-[2-[2-(4-carbamimidoylphenyl)ethyl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-2,3-dihydroindole-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 1-[2-[2-(4-carbamimidoylphenyl)ethyl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-2,3-dihydroindole-2-carboxylate;hydrochloride
PubChem CID18412357
Molecular FormulaC27H27ClN6O3
Molecular Weight519.01 g/mol
Exact Mass518.18
IUPAC Namemethyl 1-[2-[2-(4-carbamimidoylphenyl)ethyl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-2,3-dihydroindole-2-carboxylate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N4c5ccccc5CC4C(=O)OC)cnc3n2C)cc1
InChIInChI=1S/C27H26N6O3.ClH/c1-32-23(12-9-16-7-10-17(11-8-16)24(28)29)31-20-13-19(15-30-25(20)32)26(34)33-21-6-4-3-5-18(21)14-22(33)27(35)36-2;/h3-8,10-11,13,15,22H,9,12,14H2,1-2H3,(H3,28,29);1H
InChIKeyJZEMCZKDXMKCSQ-UHFFFAOYSA-N
XLogP3.20
TPSA127.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.01
LogP ≤ 53.20
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'}

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Related Compounds

methyl (2R)-1-(4-methoxycarbonylbenzoyl)-2,3-dihydroindole-2-carboxylate
CID 95593895
methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride
CID 18412610
methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate
CID 18412611
methyl 1-[1-(2-methylpropyl)pyrazole-4-carbonyl]-2,3-dihydroindole-2-carboxylate
CID 86786576
methyl 3-[[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]carbamoylamino]benzoate
CID 10167140
3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoic acid
CID 18412505
4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid
CID 15433217
[6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 109157300
2-[2-(4-carbamimidoylphenyl)ethyl]-1-methyl-N-[4-(2-oxo-3-phenylimidazolidin-1-yl)piperidin-1-yl]benzimidazole-5-carboxamide
CID 22569925
methyl 2-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 112799975
N-benzyl-3-(4-benzylcyclohexyl)-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]propanamide
CID 10121698
ethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoate;hydrochloride
CID 18412709

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[2-(4-carbamimidoylphenyl)ethyl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-2,3-dihydroindole-2-carboxylate;hydrochloride?
The IUPAC name of methyl 1-[2-[2-(4-carbamimidoylphenyl)ethyl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-2,3-dihydroindole-2-carboxylate;hydrochloride (CID 18412357) is methyl 1-[2-[2-(4-carbamimidoylphenyl)ethyl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-2,3-dihydroindole-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 1-[2-[2-(4-carbamimidoylphenyl)ethyl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-2,3-dihydroindole-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 1-[2-[2-(4-carbamimidoylphenyl)ethyl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-2,3-dihydroindole-2-carboxylate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N4c5ccccc5CC4C(=O)OC)cnc3n2C)cc1.
What is the InChIKey of methyl 1-[2-[2-(4-carbamimidoylphenyl)ethyl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-2,3-dihydroindole-2-carboxylate;hydrochloride?
The InChIKey is JZEMCZKDXMKCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3.ClH/c1-32-23(12-9-16-7-10-17(11-8-16)24(28)29)31-20-13-19(15-30-25(20)32)26(34)33-21-6-4-3-5-18(21)14-22(33)27(35)36-2;/h3-8,10-11,13,15,22H,9,12,14H2,1-2H3,(H3,28,29);1H.
What are the key properties of methyl 1-[2-[2-(4-carbamimidoylphenyl)ethyl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-2,3-dihydroindole-2-carboxylate;hydrochloride?
methyl 1-[2-[2-(4-carbamimidoylphenyl)ethyl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-2,3-dihydroindole-2-carboxylate;hydrochloride has a molecular weight of 519.01 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[2-(4-carbamimidoylphenyl)ethyl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-2,3-dihydroindole-2-carboxylate;hydrochloride is sourced from PubChem (CID 18412357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).