methyl 9-[(3,5-dimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate

C22H20N2O4 — CID 127026905

IUPACmethyl 9-[(3,5-dimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
SMILESCOC(=O)c1cnc2c(c1)c1ccccc1n2Cc1cc(OC)cc(OC)c1
InChIInChI=1S/C22H20N2O4/c1-26-16-8-14(9-17(11-16)27-2)13-24-20-7-5-4-6-18(20)19-10-15(22(25)28-3)12-23-21(19)24/h4-12H,13H2,1-3H3
InChIKeyBQVBAMDPSGXQKE-UHFFFAOYSA-N
MW376.41 g/mol
LogP4.04
Rot. Bonds5

About methyl 9-[(3,5-dimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate

methyl 9-[(3,5-dimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate (PubChem CID 127026905) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is methyl 9-[(3,5-dimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-[(3,5-dimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
PubChem CID127026905
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Namemethyl 9-[(3,5-dimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
SMILESCOC(=O)c1cnc2c(c1)c1ccccc1n2Cc1cc(OC)cc(OC)c1
InChIInChI=1S/C22H20N2O4/c1-26-16-8-14(9-17(11-16)27-2)13-24-20-7-5-4-6-18(20)19-10-15(22(25)28-3)12-23-21(19)24/h4-12H,13H2,1-3H3
InChIKeyBQVBAMDPSGXQKE-UHFFFAOYSA-N
XLogP4.04
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 9-[(3,5-dimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate?
The IUPAC name of methyl 9-[(3,5-dimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate (CID 127026905) is methyl 9-[(3,5-dimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate.
What is the SMILES notation for methyl 9-[(3,5-dimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate?
The canonical SMILES for methyl 9-[(3,5-dimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate is COC(=O)c1cnc2c(c1)c1ccccc1n2Cc1cc(OC)cc(OC)c1.
What is the InChIKey of methyl 9-[(3,5-dimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate?
The InChIKey is BQVBAMDPSGXQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-26-16-8-14(9-17(11-16)27-2)13-24-20-7-5-4-6-18(20)19-10-15(22(25)28-3)12-23-21(19)24/h4-12H,13H2,1-3H3.
What are the key properties of methyl 9-[(3,5-dimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate?
methyl 9-[(3,5-dimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate has a molecular weight of 376.41 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[(3,5-dimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate is sourced from PubChem (CID 127026905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).