ethyl 9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate

C24H24N2O5 — CID 122187130

IUPACethyl 9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c3ccccc3n(Cc3cc(OC)c(OC)c(OC)c3)c2cn1
InChIInChI=1S/C24H24N2O5/c1-5-31-24(27)18-12-17-16-8-6-7-9-19(16)26(20(17)13-25-18)14-15-10-21(28-2)23(30-4)22(11-15)29-3/h6-13H,5,14H2,1-4H3
InChIKeyBKUHCWHHPADIGP-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.44
Rot. Bonds7

About ethyl 9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate

ethyl 9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (PubChem CID 122187130) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is ethyl 9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
PubChem CID122187130
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Nameethyl 9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c3ccccc3n(Cc3cc(OC)c(OC)c(OC)c3)c2cn1
InChIInChI=1S/C24H24N2O5/c1-5-31-24(27)18-12-17-16-8-6-7-9-19(16)26(20(17)13-25-18)14-15-10-21(28-2)23(30-4)22(11-15)29-3/h6-13H,5,14H2,1-4H3
InChIKeyBKUHCWHHPADIGP-UHFFFAOYSA-N
XLogP4.44
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (CID 122187130) is ethyl 9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1cc2c3ccccc3n(Cc3cc(OC)c(OC)c(OC)c3)c2cn1.
What is the InChIKey of ethyl 9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is BKUHCWHHPADIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-5-31-24(27)18-12-17-16-8-6-7-9-19(16)26(20(17)13-25-18)14-15-10-21(28-2)23(30-4)22(11-15)29-3/h6-13H,5,14H2,1-4H3.
What are the key properties of ethyl 9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
ethyl 9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 420.47 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 122187130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).