5-[(2-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid

C21H17ClN2O3 — CID 22417706

IUPAC5-[(2-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCOCc1c(C(=O)O)ncc2[nH]c3cccc(Cc4ccccc4Cl)c3c12
InChIInChI=1S/C21H17ClN2O3/c1-27-11-14-19-17(10-23-20(14)21(25)26)24-16-8-4-6-13(18(16)19)9-12-5-2-3-7-15(12)22/h2-8,10,24H,9,11H2,1H3,(H,25,26)
InChIKeyAFEUWJWOHBUMHT-UHFFFAOYSA-N
MW380.83 g/mol
LogP4.80
Rot. Bonds5

About 5-[(2-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid

5-[(2-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 22417706) has the molecular formula C21H17ClN2O3 and a molecular weight of 380.83 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID22417706
Molecular FormulaC21H17ClN2O3
Molecular Weight380.83 g/mol
Exact Mass380.09
IUPAC Name5-[(2-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCOCc1c(C(=O)O)ncc2[nH]c3cccc(Cc4ccccc4Cl)c3c12
InChIInChI=1S/C21H17ClN2O3/c1-27-11-14-19-17(10-23-20(14)21(25)26)24-16-8-4-6-13(18(16)19)9-12-5-2-3-7-15(12)22/h2-8,10,24H,9,11H2,1H3,(H,25,26)
InChIKeyAFEUWJWOHBUMHT-UHFFFAOYSA-N
XLogP4.80
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(methoxymethyl)-5-phenoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 23039441
propan-2-yl 5-[(2-chlorophenyl)methyl]-4-[ethoxy(methoxy)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 22417724
5-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carbaldehyde
CID 22417727
propan-2-yl 4-(methoxymethyl)-5-propan-2-yloxy-9H-pyrido[3,4-b]indole-3-carboxylate
CID 177138888
4-(methoxymethyl)-6-phenoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 23039420
15-(methoxymethyl)-4-(methylamino)-5-thia-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylic acid
CID 23291312
6-[(2-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 21462952
(NE)-N-[[5-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]methylidene]hydroxylamine
CID 135802989
[5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]-cyclopropylmethanone
CID 19787964
ethyl 5-[(2-chlorophenyl)methoxy]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54295583
ethyl 5-[(4-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13392780
ethyl 5-(5-ethoxycarbonylfuran-2-yl)oxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54333998

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 5-[(2-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid (CID 22417706) is 5-[(2-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 5-[(2-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 5-[(2-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid is COCc1c(C(=O)O)ncc2[nH]c3cccc(Cc4ccccc4Cl)c3c12.
What is the InChIKey of 5-[(2-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is AFEUWJWOHBUMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3/c1-27-11-14-19-17(10-23-20(14)21(25)26)24-16-8-4-6-13(18(16)19)9-12-5-2-3-7-15(12)22/h2-8,10,24H,9,11H2,1H3,(H,25,26).
What are the key properties of 5-[(2-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
5-[(2-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 380.83 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 22417706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).