ethyl 7-chloro-3-methyl-1-oxo-2-phenyl-5H-pyrido[4,3-b]indole-4-carboxylate

C21H17ClN2O3 — CID 46702478

IUPACethyl 7-chloro-3-methyl-1-oxo-2-phenyl-5H-pyrido[4,3-b]indole-4-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2ccccc2)c(=O)c2c1[nH]c1cc(Cl)ccc12
InChIInChI=1S/C21H17ClN2O3/c1-3-27-21(26)17-12(2)24(14-7-5-4-6-8-14)20(25)18-15-10-9-13(22)11-16(15)23-19(17)18/h4-11,23H,3H2,1-2H3
InChIKeyBZZYWUTYSGVBGO-UHFFFAOYSA-N
MW380.83 g/mol
LogP4.61
Rot. Bonds3

About ethyl 7-chloro-3-methyl-1-oxo-2-phenyl-5H-pyrido[4,3-b]indole-4-carboxylate

ethyl 7-chloro-3-methyl-1-oxo-2-phenyl-5H-pyrido[4,3-b]indole-4-carboxylate (PubChem CID 46702478) has the molecular formula C21H17ClN2O3 and a molecular weight of 380.83 g/mol. Its IUPAC name is ethyl 7-chloro-3-methyl-1-oxo-2-phenyl-5H-pyrido[4,3-b]indole-4-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-3-methyl-1-oxo-2-phenyl-5H-pyrido[4,3-b]indole-4-carboxylate
PubChem CID46702478
Molecular FormulaC21H17ClN2O3
Molecular Weight380.83 g/mol
Exact Mass380.09
IUPAC Nameethyl 7-chloro-3-methyl-1-oxo-2-phenyl-5H-pyrido[4,3-b]indole-4-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2ccccc2)c(=O)c2c1[nH]c1cc(Cl)ccc12
InChIInChI=1S/C21H17ClN2O3/c1-3-27-21(26)17-12(2)24(14-7-5-4-6-8-14)20(25)18-15-10-9-13(22)11-16(15)23-19(17)18/h4-11,23H,3H2,1-2H3
InChIKeyBZZYWUTYSGVBGO-UHFFFAOYSA-N
XLogP4.61
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 7-chloro-2-oxo-4-[[(1R)-1-phenylethyl]amino]-1H-quinoline-3-carboxylate
CID 92888655
ethyl 6-chloro-3-propanoyl-1H-indole-2-carboxylate
CID 122192007
ethyl 3-(3-chlorophenyl)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 21084015
ethyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846219
methyl 8-amino-3-methyl-1-oxo-2-phenylisoquinoline-4-carboxylate
CID 67132488
ethyl 4-methyl-2-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carboxylate
CID 11483531
3-chloro-5,7-dihydroindolo[2,3-c]quinolin-6-one
CID 71560083
ethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate
CID 629761
8-amino-3-methyl-1-oxo-2-phenylisoquinoline-4-carboxylic acid
CID 67493384
ethyl 7-chloro-4-oxo-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinoline-3-carboxylate
CID 67607696
ethyl 5-amino-7-(4-chlorophenyl)-1-ethylsulfanyl-4-oxo-3-phenylphthalazine-6-carboxylate
CID 171978297
ethyl 4-hydroxy-2-methyl-5-nitroso-1-phenylbenzo[g]indole-3-carboxylate
CID 15420181

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-3-methyl-1-oxo-2-phenyl-5H-pyrido[4,3-b]indole-4-carboxylate?
The IUPAC name of ethyl 7-chloro-3-methyl-1-oxo-2-phenyl-5H-pyrido[4,3-b]indole-4-carboxylate (CID 46702478) is ethyl 7-chloro-3-methyl-1-oxo-2-phenyl-5H-pyrido[4,3-b]indole-4-carboxylate.
What is the SMILES notation for ethyl 7-chloro-3-methyl-1-oxo-2-phenyl-5H-pyrido[4,3-b]indole-4-carboxylate?
The canonical SMILES for ethyl 7-chloro-3-methyl-1-oxo-2-phenyl-5H-pyrido[4,3-b]indole-4-carboxylate is CCOC(=O)c1c(C)n(-c2ccccc2)c(=O)c2c1[nH]c1cc(Cl)ccc12.
What is the InChIKey of ethyl 7-chloro-3-methyl-1-oxo-2-phenyl-5H-pyrido[4,3-b]indole-4-carboxylate?
The InChIKey is BZZYWUTYSGVBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3/c1-3-27-21(26)17-12(2)24(14-7-5-4-6-8-14)20(25)18-15-10-9-13(22)11-16(15)23-19(17)18/h4-11,23H,3H2,1-2H3.
What are the key properties of ethyl 7-chloro-3-methyl-1-oxo-2-phenyl-5H-pyrido[4,3-b]indole-4-carboxylate?
ethyl 7-chloro-3-methyl-1-oxo-2-phenyl-5H-pyrido[4,3-b]indole-4-carboxylate has a molecular weight of 380.83 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-3-methyl-1-oxo-2-phenyl-5H-pyrido[4,3-b]indole-4-carboxylate is sourced from PubChem (CID 46702478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).