methyl 4-[(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzoate

C21H21ClN2O2 — CID 71300220

IUPACmethyl 4-[(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c3c(c4cc(Cl)ccc42)CN(C)CC3)cc1
InChIInChI=1S/C21H21ClN2O2/c1-23-10-9-20-18(13-23)17-11-16(22)7-8-19(17)24(20)12-14-3-5-15(6-4-14)21(25)26-2/h3-8,11H,9-10,12-13H2,1-2H3
InChIKeyFKPJUKZMKMASRY-UHFFFAOYSA-N
MW368.86 g/mol
LogP4.12
Rot. Bonds3

About methyl 4-[(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzoate

methyl 4-[(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzoate (PubChem CID 71300220) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is methyl 4-[(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzoate
PubChem CID71300220
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC Namemethyl 4-[(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c3c(c4cc(Cl)ccc42)CN(C)CC3)cc1
InChIInChI=1S/C21H21ClN2O2/c1-23-10-9-20-18(13-23)17-11-16(22)7-8-19(17)24(20)12-14-3-5-15(6-4-14)21(25)26-2/h3-8,11H,9-10,12-13H2,1-2H3
InChIKeyFKPJUKZMKMASRY-UHFFFAOYSA-N
XLogP4.12
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzoate (CID 71300220) is methyl 4-[(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzoate is COC(=O)c1ccc(Cn2c3c(c4cc(Cl)ccc42)CN(C)CC3)cc1.
What is the InChIKey of methyl 4-[(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzoate?
The InChIKey is FKPJUKZMKMASRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c1-23-10-9-20-18(13-23)17-11-16(22)7-8-19(17)24(20)12-14-3-5-15(6-4-14)21(25)26-2/h3-8,11H,9-10,12-13H2,1-2H3.
What are the key properties of methyl 4-[(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzoate?
methyl 4-[(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzoate has a molecular weight of 368.86 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzoate is sourced from PubChem (CID 71300220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).