ethyl 1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate

C23H20ClNO3 — CID 17370080

IUPACethyl 1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(Cc2ccccc2Cl)c2c1cc(O)c1ccccc12
InChIInChI=1S/C23H20ClNO3/c1-3-28-23(27)21-14(2)25(13-15-8-4-7-11-19(15)24)22-17-10-6-5-9-16(17)20(26)12-18(21)22/h4-12,26H,3,13H2,1-2H3
InChIKeyQMXPEXZPLQPLMF-UHFFFAOYSA-N
MW393.87 g/mol
LogP5.69
Rot. Bonds4

About ethyl 1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate

ethyl 1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate (PubChem CID 17370080) has the molecular formula C23H20ClNO3 and a molecular weight of 393.87 g/mol. Its IUPAC name is ethyl 1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate
PubChem CID17370080
Molecular FormulaC23H20ClNO3
Molecular Weight393.87 g/mol
Exact Mass393.11
IUPAC Nameethyl 1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(Cc2ccccc2Cl)c2c1cc(O)c1ccccc12
InChIInChI=1S/C23H20ClNO3/c1-3-28-23(27)21-14(2)25(13-15-8-4-7-11-19(15)24)22-17-10-6-5-9-16(17)20(26)12-18(21)22/h4-12,26H,3,13H2,1-2H3
InChIKeyQMXPEXZPLQPLMF-UHFFFAOYSA-N
XLogP5.69
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.87
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-cyclohexyl-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate
CID 23958779
ethyl 1-[(2-chlorophenyl)methyl]-3-pyrrol-1-ylindole-2-carboxylate
CID 1486445
2-methoxyethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate
CID 16765460
ethyl 1-[(2-chlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
CID 54737684
ethyl 5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
CID 678599
2-methoxyethyl 1-[3-[2-chloro-4-[hydroxy(oxido)amino]anilino]propyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate
CID 163130982
ethyl 1-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 18680819
1-[(2-chlorophenyl)methyl]-4-hydroxyquinolin-2-one
CID 54679720
ethyl 5-methoxy-2-methyl-1-(2-methylsulfonyloxyethyl)benzo[g]indole-3-carboxylate
CID 11395614
ethyl 7-[(2-chlorophenyl)methyl]-6-oxo-3-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 21084043
2-methoxyethyl 5-hydroxy-2-methyl-1-(3-methylphenyl)benzo[g]indole-3-carboxylate
CID 17138750
ethyl 3-[(2-chlorophenyl)methylamino]-3-oxopropanoate
CID 23404876

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate?
The IUPAC name of ethyl 1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate (CID 17370080) is ethyl 1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate?
The canonical SMILES for ethyl 1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate is CCOC(=O)c1c(C)n(Cc2ccccc2Cl)c2c1cc(O)c1ccccc12.
What is the InChIKey of ethyl 1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate?
The InChIKey is QMXPEXZPLQPLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO3/c1-3-28-23(27)21-14(2)25(13-15-8-4-7-11-19(15)24)22-17-10-6-5-9-16(17)20(26)12-18(21)22/h4-12,26H,3,13H2,1-2H3.
What are the key properties of ethyl 1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate?
ethyl 1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate has a molecular weight of 393.87 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate is sourced from PubChem (CID 17370080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).