2-methoxyethyl 1-[3-[2-chloro-4-[hydroxy(oxido)amino]anilino]propyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate

C26H27ClN3O6- — CID 163130982

IUPAC2-methoxyethyl 1-[3-[2-chloro-4-[hydroxy(oxido)amino]anilino]propyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)n(CCCNc2ccc(N([O-])O)cc2Cl)c2c1cc(O)c1ccccc12
InChIInChI=1S/C26H27ClN3O6/c1-16-24(26(32)36-13-12-35-2)20-15-23(31)18-6-3-4-7-19(18)25(20)29(16)11-5-10-28-22-9-8-17(30(33)34)14-21(22)27/h3-4,6-9,14-15,28,31,33H,5,10-13H2,1-2H3/q-1
InChIKeyOPNDPMUGSHMGTQ-UHFFFAOYSA-N
MW512.97 g/mol
LogP5.46
Rot. Bonds10

About 2-methoxyethyl 1-[3-[2-chloro-4-[hydroxy(oxido)amino]anilino]propyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate

2-methoxyethyl 1-[3-[2-chloro-4-[hydroxy(oxido)amino]anilino]propyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate (PubChem CID 163130982) has the molecular formula C26H27ClN3O6- and a molecular weight of 512.97 g/mol. Its IUPAC name is 2-methoxyethyl 1-[3-[2-chloro-4-[hydroxy(oxido)amino]anilino]propyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 1-[3-[2-chloro-4-[hydroxy(oxido)amino]anilino]propyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate
PubChem CID163130982
Molecular FormulaC26H27ClN3O6-
Molecular Weight512.97 g/mol
Exact Mass512.16
IUPAC Name2-methoxyethyl 1-[3-[2-chloro-4-[hydroxy(oxido)amino]anilino]propyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)n(CCCNc2ccc(N([O-])O)cc2Cl)c2c1cc(O)c1ccccc12
InChIInChI=1S/C26H27ClN3O6/c1-16-24(26(32)36-13-12-35-2)20-15-23(31)18-6-3-4-7-19(18)25(20)29(16)11-5-10-28-22-9-8-17(30(33)34)14-21(22)27/h3-4,6-9,14-15,28,31,33H,5,10-13H2,1-2H3/q-1
InChIKeyOPNDPMUGSHMGTQ-UHFFFAOYSA-N
XLogP5.46
TPSA119.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.97
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate
CID 16765460
ethyl 1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate
CID 17370080
2-methoxyethyl 5-hydroxy-2-methyl-1-(3-methylphenyl)benzo[g]indole-3-carboxylate
CID 17138750
S-tert-butyl 1-butyl-5-hydroxy-2-methylbenzo[g]indole-3-carbothioate
CID 46866931
ethyl 5-methoxy-2-methyl-1-(2-methylsulfonyloxyethyl)benzo[g]indole-3-carboxylate
CID 11395614
ethyl 5-hydroxy-2-methyl-1-[3-(4-nitroanilino)propyl]indole-3-carboxylate
CID 2926915
bis(2-methoxyethyl) 3,6-dihydroxybenzene-1,2-dicarboxylate
CID 15500945
N-[3-[7-chloro-3-[2-(2-chlorophenyl)acetyl]-2-methylindol-1-yl]propyl]methanesulfonamide
CID 16722775
2-methoxyethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46487863
2-(3-methoxypropylamino)-5-sulfamoylbenzoic acid
CID 43235564
5-amino-3-(3-methoxypropylamino)-2-methylbenzenesulfonamide
CID 79896730
1-[1-(3,5-dimethylphenyl)-5-hydroxy-2-methylbenzo[g]indol-3-yl]ethanone
CID 17383283

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 1-[3-[2-chloro-4-[hydroxy(oxido)amino]anilino]propyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate?
The IUPAC name of 2-methoxyethyl 1-[3-[2-chloro-4-[hydroxy(oxido)amino]anilino]propyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate (CID 163130982) is 2-methoxyethyl 1-[3-[2-chloro-4-[hydroxy(oxido)amino]anilino]propyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 1-[3-[2-chloro-4-[hydroxy(oxido)amino]anilino]propyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 1-[3-[2-chloro-4-[hydroxy(oxido)amino]anilino]propyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate is COCCOC(=O)c1c(C)n(CCCNc2ccc(N([O-])O)cc2Cl)c2c1cc(O)c1ccccc12.
What is the InChIKey of 2-methoxyethyl 1-[3-[2-chloro-4-[hydroxy(oxido)amino]anilino]propyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate?
The InChIKey is OPNDPMUGSHMGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN3O6/c1-16-24(26(32)36-13-12-35-2)20-15-23(31)18-6-3-4-7-19(18)25(20)29(16)11-5-10-28-22-9-8-17(30(33)34)14-21(22)27/h3-4,6-9,14-15,28,31,33H,5,10-13H2,1-2H3/q-1.
What are the key properties of 2-methoxyethyl 1-[3-[2-chloro-4-[hydroxy(oxido)amino]anilino]propyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate?
2-methoxyethyl 1-[3-[2-chloro-4-[hydroxy(oxido)amino]anilino]propyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate has a molecular weight of 512.97 g/mol, XLogP of 5.46, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 1-[3-[2-chloro-4-[hydroxy(oxido)amino]anilino]propyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate is sourced from PubChem (CID 163130982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).