methyl 9-[(4-chlorophenyl)methyl]-1-ethylpyrido[3,4-b]indole-3-carboxylate

C22H19ClN2O2 — CID 166636173

IUPACmethyl 9-[(4-chlorophenyl)methyl]-1-ethylpyrido[3,4-b]indole-3-carboxylate
SMILESCCc1nc(C(=O)OC)cc2c3ccccc3n(Cc3ccc(Cl)cc3)c12
InChIInChI=1S/C22H19ClN2O2/c1-3-18-21-17(12-19(24-18)22(26)27-2)16-6-4-5-7-20(16)25(21)13-14-8-10-15(23)11-9-14/h4-12H,3,13H2,1-2H3
InChIKeyYAKCAWFIDQPKFJ-UHFFFAOYSA-N
MW378.86 g/mol
LogP5.24
Rot. Bonds4

About methyl 9-[(4-chlorophenyl)methyl]-1-ethylpyrido[3,4-b]indole-3-carboxylate

methyl 9-[(4-chlorophenyl)methyl]-1-ethylpyrido[3,4-b]indole-3-carboxylate (PubChem CID 166636173) has the molecular formula C22H19ClN2O2 and a molecular weight of 378.86 g/mol. Its IUPAC name is methyl 9-[(4-chlorophenyl)methyl]-1-ethylpyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-[(4-chlorophenyl)methyl]-1-ethylpyrido[3,4-b]indole-3-carboxylate
PubChem CID166636173
Molecular FormulaC22H19ClN2O2
Molecular Weight378.86 g/mol
Exact Mass378.11
IUPAC Namemethyl 9-[(4-chlorophenyl)methyl]-1-ethylpyrido[3,4-b]indole-3-carboxylate
SMILESCCc1nc(C(=O)OC)cc2c3ccccc3n(Cc3ccc(Cl)cc3)c12
InChIInChI=1S/C22H19ClN2O2/c1-3-18-21-17(12-19(24-18)22(26)27-2)16-6-4-5-7-20(16)25(21)13-14-8-10-15(23)11-9-14/h4-12H,3,13H2,1-2H3
InChIKeyYAKCAWFIDQPKFJ-UHFFFAOYSA-N
XLogP5.24
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.86
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 9H-pyrido(3,4-b)indole-3-carboxylate
CID 107704
Methyl 1-methyl-9H-pyrido(3,4-b)indole-3-carboxylate
CID 5291723
Nbbcc
CID 128618
1-(4-Chlorobenzyl)-1H-indole-2-carboxylic acid
CID 22310899
6-Benzylamino-9H-beta-carboline-3-carboxylic acid methyl ester
CID 630326
methyl 6-oxo-6H-indolo[3,2,1-de][1,5]naphthyridine-2-carboxylate
CID 14669033
methyl 4-ethyl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 12795669
2-(dimethylamino)ethyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 12957536
Benzyl 9H-beta-carboline-3-carboxylate
CID 12957539
Methyl 9-(3-morpholinopropyl)-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57397328
methyl 1-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 5421897
methyl 1-ethyl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 6198021

Frequently Asked Questions

What is the IUPAC name of methyl 9-[(4-chlorophenyl)methyl]-1-ethylpyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 9-[(4-chlorophenyl)methyl]-1-ethylpyrido[3,4-b]indole-3-carboxylate (CID 166636173) is methyl 9-[(4-chlorophenyl)methyl]-1-ethylpyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 9-[(4-chlorophenyl)methyl]-1-ethylpyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 9-[(4-chlorophenyl)methyl]-1-ethylpyrido[3,4-b]indole-3-carboxylate is CCc1nc(C(=O)OC)cc2c3ccccc3n(Cc3ccc(Cl)cc3)c12.
What is the InChIKey of methyl 9-[(4-chlorophenyl)methyl]-1-ethylpyrido[3,4-b]indole-3-carboxylate?
The InChIKey is YAKCAWFIDQPKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O2/c1-3-18-21-17(12-19(24-18)22(26)27-2)16-6-4-5-7-20(16)25(21)13-14-8-10-15(23)11-9-14/h4-12H,3,13H2,1-2H3.
What are the key properties of methyl 9-[(4-chlorophenyl)methyl]-1-ethylpyrido[3,4-b]indole-3-carboxylate?
methyl 9-[(4-chlorophenyl)methyl]-1-ethylpyrido[3,4-b]indole-3-carboxylate has a molecular weight of 378.86 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[(4-chlorophenyl)methyl]-1-ethylpyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 166636173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).