ethyl 5-(cyclohexylmethoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate

C23H28N2O4 — CID 14456197

IUPACethyl 5-(cyclohexylmethoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1ncc2[nH]c3cccc(OCC4CCCCC4)c3c2c1COC
InChIInChI=1S/C23H28N2O4/c1-3-28-23(26)22-16(14-27-2)20-18(12-24-22)25-17-10-7-11-19(21(17)20)29-13-15-8-5-4-6-9-15/h7,10-12,15,25H,3-6,8-9,13-14H2,1-2H3
InChIKeyJDAZUEWDOKBJCS-UHFFFAOYSA-N
MW396.49 g/mol
LogP5.00
Rot. Bonds7

About ethyl 5-(cyclohexylmethoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate

ethyl 5-(cyclohexylmethoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 14456197) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is ethyl 5-(cyclohexylmethoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(cyclohexylmethoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID14456197
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Nameethyl 5-(cyclohexylmethoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1ncc2[nH]c3cccc(OCC4CCCCC4)c3c2c1COC
InChIInChI=1S/C23H28N2O4/c1-3-28-23(26)22-16(14-27-2)20-18(12-24-22)25-17-10-7-11-19(21(17)20)29-13-15-8-5-4-6-9-15/h7,10-12,15,25H,3-6,8-9,13-14H2,1-2H3
InChIKeyJDAZUEWDOKBJCS-UHFFFAOYSA-N
XLogP5.00
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-(cyclohexylmethoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-cyclobutyloxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 14456193
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
ethyl 5-(dipropylamino)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;molecular hydrogen
CID 177138883
propan-2-yl 4-(methoxymethyl)-5-propan-2-yloxy-9H-pyrido[3,4-b]indole-3-carboxylate
CID 177138888
4-(methoxymethyl)-5-phenoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 23039441
propan-2-yl 4-(methoxymethyl)-5-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54216996
[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 4-(methoxymethyl)-6-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 177138870
propan-2-yl 5-[(3-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54499401
ethyl 4-(cyclobutylmethoxy)-1H-indole-2-carboxylate
CID 66841782

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(cyclohexylmethoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 5-(cyclohexylmethoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate (CID 14456197) is ethyl 5-(cyclohexylmethoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 5-(cyclohexylmethoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 5-(cyclohexylmethoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1ncc2[nH]c3cccc(OCC4CCCCC4)c3c2c1COC.
What is the InChIKey of ethyl 5-(cyclohexylmethoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is JDAZUEWDOKBJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-3-28-23(26)22-16(14-27-2)20-18(12-24-22)25-17-10-7-11-19(21(17)20)29-13-15-8-5-4-6-9-15/h7,10-12,15,25H,3-6,8-9,13-14H2,1-2H3.
What are the key properties of ethyl 5-(cyclohexylmethoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
ethyl 5-(cyclohexylmethoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(cyclohexylmethoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 14456197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).