propan-2-yl 6-(4-amino-2-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate

C23H22ClN3O4 — CID 54488882

IUPACpropan-2-yl 6-(4-amino-2-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOCc1c(C(=O)OC(C)C)ncc2[nH]c3ccc(Oc4ccc(N)cc4Cl)cc3c12
InChIInChI=1S/C23H22ClN3O4/c1-12(2)30-23(28)22-16(11-29-3)21-15-9-14(5-6-18(15)27-19(21)10-26-22)31-20-7-4-13(25)8-17(20)24/h4-10,12,27H,11,25H2,1-3H3
InChIKeyXUIJJJMEFPXWLE-UHFFFAOYSA-N
MW439.90 g/mol
LogP5.46
Rot. Bonds6

About propan-2-yl 6-(4-amino-2-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate

propan-2-yl 6-(4-amino-2-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 54488882) has the molecular formula C23H22ClN3O4 and a molecular weight of 439.90 g/mol. Its IUPAC name is propan-2-yl 6-(4-amino-2-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-(4-amino-2-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID54488882
Molecular FormulaC23H22ClN3O4
Molecular Weight439.90 g/mol
Exact Mass439.13
IUPAC Namepropan-2-yl 6-(4-amino-2-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOCc1c(C(=O)OC(C)C)ncc2[nH]c3ccc(Oc4ccc(N)cc4Cl)cc3c12
InChIInChI=1S/C23H22ClN3O4/c1-12(2)30-23(28)22-16(11-29-3)21-15-9-14(5-6-18(15)27-19(21)10-26-22)31-20-7-4-13(25)8-17(20)24/h4-10,12,27H,11,25H2,1-3H3
InChIKeyXUIJJJMEFPXWLE-UHFFFAOYSA-N
XLogP5.46
TPSA99.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.90
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze propan-2-yl 6-(4-amino-2-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 6-(3-chloroquinoxalin-2-yl)oxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54112541
propan-2-yl 6-(3-cyanophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54192895
6-(2,4-dichlorophenoxy)-4-(methoxymethyl)-3-methyl-9H-pyrido[3,4-b]indole
CID 56609104
4-(methoxymethyl)-6-phenoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 23039420
[6-(2-acetylphenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate
CID 67871441
propan-2-yl 4-(methoxymethyl)-5-propan-2-yloxy-9H-pyrido[3,4-b]indole-3-carboxylate
CID 177138888
2,3-dihydroxypropyl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate
CID 18963822
ethyl 6-[2-(dimethylamino)ethoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;molecular hydrogen
CID 177138880
ethyl 4-(methoxymethyl)-6-[4-(morpholin-4-ylsulfamoyl)phenoxy]-9H-pyrido[3,4-b]indole-3-carboxylate;propan-2-yl 4-(methoxymethyl)-6-(2-methoxy-4-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 159055959
propan-2-yl 4-(4-chlorophenyl)-15-(methoxymethyl)-3,5,10,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate
CID 57130755
ethyl 6-(4-fluorophenyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 177138867
propan-2-yl 4-(methoxymethyl)-5-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54216996

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-(4-amino-2-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of propan-2-yl 6-(4-amino-2-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate (CID 54488882) is propan-2-yl 6-(4-amino-2-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for propan-2-yl 6-(4-amino-2-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for propan-2-yl 6-(4-amino-2-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate is COCc1c(C(=O)OC(C)C)ncc2[nH]c3ccc(Oc4ccc(N)cc4Cl)cc3c12.
What is the InChIKey of propan-2-yl 6-(4-amino-2-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is XUIJJJMEFPXWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O4/c1-12(2)30-23(28)22-16(11-29-3)21-15-9-14(5-6-18(15)27-19(21)10-26-22)31-20-7-4-13(25)8-17(20)24/h4-10,12,27H,11,25H2,1-3H3.
What are the key properties of propan-2-yl 6-(4-amino-2-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
propan-2-yl 6-(4-amino-2-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 439.90 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-(4-amino-2-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 54488882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).