methyl 1-(1H-indol-3-yl)-9H-pyrido[3,4-b]indole-3-carboxylate

C21H15N3O2 — CID 102040879

IUPACmethyl 1-(1H-indol-3-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2c[nH]c3ccccc23)n1
InChIInChI=1S/C21H15N3O2/c1-26-21(25)18-10-14-12-6-3-5-9-17(12)23-19(14)20(24-18)15-11-22-16-8-4-2-7-13(15)16/h2-11,22-23H,1H3
InChIKeyCKXWMAVCKHNJRG-UHFFFAOYSA-N
MW341.37 g/mol
LogP4.65
Rot. Bonds2

About methyl 1-(1H-indol-3-yl)-9H-pyrido[3,4-b]indole-3-carboxylate

methyl 1-(1H-indol-3-yl)-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 102040879) has the molecular formula C21H15N3O2 and a molecular weight of 341.37 g/mol. Its IUPAC name is methyl 1-(1H-indol-3-yl)-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1H-indol-3-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID102040879
Molecular FormulaC21H15N3O2
Molecular Weight341.37 g/mol
Exact Mass341.12
IUPAC Namemethyl 1-(1H-indol-3-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2c[nH]c3ccccc23)n1
InChIInChI=1S/C21H15N3O2/c1-26-21(25)18-10-14-12-6-3-5-9-17(12)23-19(14)20(24-18)15-11-22-16-8-4-2-7-13(15)16/h2-11,22-23H,1H3
InChIKeyCKXWMAVCKHNJRG-UHFFFAOYSA-N
XLogP4.65
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl Beta-Carboline-3-Carboxylate
CID 105078
Methyl 9H-pyrido(3,4-b)indole-3-carboxylate
CID 107704
Abecarnil
CID 65914
Ethyl 4-(methoxymethyl)-6-(phenylmethoxy)-9H-pyrido(3,4-b)indole-3-carboxylate
CID 121926
Propyl beta-carboline-3-carboxylate
CID 123662
Ethyl 4-methyl-5-(1-methylethoxy)-9H-pyrido(3,4-b)indole-3-carboxylate
CID 115210
9H-Pyrido(3,4-b)indole-3-carboxylic acid
CID 173262
Harman-3-Carboxylic Acid
CID 5406157
Methyl 1-methyl-9H-pyrido(3,4-b)indole-3-carboxylate
CID 5291723
1,1-Dimethylethyl 9H-pyrido(3,4-b)indole-3-carboxylate
CID 124514
Nbbcc
CID 128618
Chromopyrrolic acid
CID 11326613

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1H-indol-3-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-(1H-indol-3-yl)-9H-pyrido[3,4-b]indole-3-carboxylate (CID 102040879) is methyl 1-(1H-indol-3-yl)-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-(1H-indol-3-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-(1H-indol-3-yl)-9H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)c1cc2c([nH]c3ccccc32)c(-c2c[nH]c3ccccc23)n1.
What is the InChIKey of methyl 1-(1H-indol-3-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is CKXWMAVCKHNJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2/c1-26-21(25)18-10-14-12-6-3-5-9-17(12)23-19(14)20(24-18)15-11-22-16-8-4-2-7-13(15)16/h2-11,22-23H,1H3.
What are the key properties of methyl 1-(1H-indol-3-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-(1H-indol-3-yl)-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 341.37 g/mol, XLogP of 4.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1H-indol-3-yl)-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 102040879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).