4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid

C16H16N2O4 — CID 18403943

IUPAC4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCCc1c(C(=O)O)ncc2[nH]c3cc(OC)c(OC)cc3c12
InChIInChI=1S/C16H16N2O4/c1-4-8-14-9-5-12(21-2)13(22-3)6-10(9)18-11(14)7-17-15(8)16(19)20/h5-7,18H,4H2,1-3H3,(H,19,20)
InChIKeyIYANHPDWPIGZEF-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.99
Rot. Bonds4

About 4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid

4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 18403943) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID18403943
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCCc1c(C(=O)O)ncc2[nH]c3cc(OC)c(OC)cc3c12
InChIInChI=1S/C16H16N2O4/c1-4-8-14-9-5-12(21-2)13(22-3)6-10(9)18-11(14)7-17-15(8)16(19)20/h5-7,18H,4H2,1-3H3,(H,19,20)
InChIKeyIYANHPDWPIGZEF-UHFFFAOYSA-N
XLogP2.99
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid (CID 18403943) is 4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid is CCc1c(C(=O)O)ncc2[nH]c3cc(OC)c(OC)cc3c12.
What is the InChIKey of 4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is IYANHPDWPIGZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-4-8-14-9-5-12(21-2)13(22-3)6-10(9)18-11(14)7-17-15(8)16(19)20/h5-7,18H,4H2,1-3H3,(H,19,20).
What are the key properties of 4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid?
4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 300.31 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 18403943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).