ethyl 9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate

C21H17ClN2O2 — CID 122187134

IUPACethyl 9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c3ccccc3n(Cc3ccc(Cl)cc3)c2cn1
InChIInChI=1S/C21H17ClN2O2/c1-2-26-21(25)18-11-17-16-5-3-4-6-19(16)24(20(17)12-23-18)13-14-7-9-15(22)10-8-14/h3-12H,2,13H2,1H3
InChIKeySWIGZWPZQNNDDF-UHFFFAOYSA-N
MW364.83 g/mol
LogP5.07
Rot. Bonds4

About ethyl 9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate

ethyl 9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (PubChem CID 122187134) has the molecular formula C21H17ClN2O2 and a molecular weight of 364.83 g/mol. Its IUPAC name is ethyl 9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
PubChem CID122187134
Molecular FormulaC21H17ClN2O2
Molecular Weight364.83 g/mol
Exact Mass364.10
IUPAC Nameethyl 9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c3ccccc3n(Cc3ccc(Cl)cc3)c2cn1
InChIInChI=1S/C21H17ClN2O2/c1-2-26-21(25)18-11-17-16-5-3-4-6-19(16)24(20(17)12-23-18)13-14-7-9-15(22)10-8-14/h3-12H,2,13H2,1H3
InChIKeySWIGZWPZQNNDDF-UHFFFAOYSA-N
XLogP5.07
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.83
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl Beta-Carboline-3-Carboxylate
CID 105078
Methyl 9H-pyrido(3,4-b)indole-3-carboxylate
CID 107704
Propyl beta-carboline-3-carboxylate
CID 123662
1,1-Dimethylethyl 9H-pyrido(3,4-b)indole-3-carboxylate
CID 124514
Nbbcc
CID 128618
ethyl 6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13037317
4-Methoxymethyl-9H-beta-carboline-3-carboxylic acid ethyl ester
CID 13041786
sec-butyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 14151061
Ethyl 4-[(4-chlorophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
CID 1438796
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
1-methyl-1,6-dihydro-3H-furo[3',4':5,6]pyrido[3,4-b]indol-3-one
CID 10014421

Frequently Asked Questions

What is the IUPAC name of ethyl 9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (CID 122187134) is ethyl 9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1cc2c3ccccc3n(Cc3ccc(Cl)cc3)c2cn1.
What is the InChIKey of ethyl 9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is SWIGZWPZQNNDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O2/c1-2-26-21(25)18-11-17-16-5-3-4-6-19(16)24(20(17)12-23-18)13-14-7-9-15(22)10-8-14/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
ethyl 9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 364.83 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 122187134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).