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

C20H24N2O4 — CID 10546176

IUPACpropan-2-yl 4-(methoxymethyl)-6-propoxy-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCCOc1ccc2[nH]c3cnc(C(=O)OC(C)C)c(COC)c3c2c1
InChIInChI=1S/C20H24N2O4/c1-5-8-25-13-6-7-16-14(9-13)18-15(11-24-4)19(20(23)26-12(2)3)21-10-17(18)22-16/h6-7,9-10,12,22H,5,8,11H2,1-4H3
InChIKeyJJHDTZJRJLRYSK-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.22
Rot. Bonds7

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

propan-2-yl 4-(methoxymethyl)-6-propoxy-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 10546176) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is propan-2-yl 4-(methoxymethyl)-6-propoxy-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(methoxymethyl)-6-propoxy-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID10546176
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Namepropan-2-yl 4-(methoxymethyl)-6-propoxy-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCCOc1ccc2[nH]c3cnc(C(=O)OC(C)C)c(COC)c3c2c1
InChIInChI=1S/C20H24N2O4/c1-5-8-25-13-6-7-16-14(9-13)18-15(11-24-4)19(20(23)26-12(2)3)21-10-17(18)22-16/h6-7,9-10,12,22H,5,8,11H2,1-4H3
InChIKeyJJHDTZJRJLRYSK-UHFFFAOYSA-N
XLogP4.22
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
methyl 4-ethyl-6,7-dimethoxy-9H-pyrido(3,4-b)indole-3-carboxylate
CID 104999
Ethyl 4-(methoxymethyl)-6-(phenylmethoxy)-9H-pyrido(3,4-b)indole-3-carboxylate
CID 121926
Propyl beta-carboline-3-carboxylate
CID 123662
Perlolyrine
CID 160179
Ethyl 4-methyl-5-(1-methylethoxy)-9H-pyrido(3,4-b)indole-3-carboxylate
CID 115210
4-Ethyl-6,7-dimethoxy-9H-pyrido(3,4-b)indole-3-carboxylic acid methyl ester hydrochloride
CID 45261899
1,1-Dimethylethyl 9H-pyrido(3,4-b)indole-3-carboxylate
CID 124514
Nbbcc
CID 128618
Arenarine C
CID 188439

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(methoxymethyl)-6-propoxy-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of propan-2-yl 4-(methoxymethyl)-6-propoxy-9H-pyrido[3,4-b]indole-3-carboxylate (CID 10546176) is propan-2-yl 4-(methoxymethyl)-6-propoxy-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-(methoxymethyl)-6-propoxy-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for propan-2-yl 4-(methoxymethyl)-6-propoxy-9H-pyrido[3,4-b]indole-3-carboxylate is CCCOc1ccc2[nH]c3cnc(C(=O)OC(C)C)c(COC)c3c2c1.
What is the InChIKey of propan-2-yl 4-(methoxymethyl)-6-propoxy-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is JJHDTZJRJLRYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-5-8-25-13-6-7-16-14(9-13)18-15(11-24-4)19(20(23)26-12(2)3)21-10-17(18)22-16/h6-7,9-10,12,22H,5,8,11H2,1-4H3.
What are the key properties of propan-2-yl 4-(methoxymethyl)-6-propoxy-9H-pyrido[3,4-b]indole-3-carboxylate?
propan-2-yl 4-(methoxymethyl)-6-propoxy-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(methoxymethyl)-6-propoxy-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 10546176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).