(9-acetyl-6-methoxy-3,4-dihydropyrido[3,4-b]indol-1-yl) acetate

C16H16N2O4 — CID 757425

IUPAC(9-acetyl-6-methoxy-3,4-dihydropyrido[3,4-b]indol-1-yl) acetate
SMILESCOc1ccc2c(c1)c1c(n2C(C)=O)C(OC(C)=O)=NCC1
InChIInChI=1S/C16H16N2O4/c1-9(19)18-14-5-4-11(21-3)8-13(14)12-6-7-17-16(15(12)18)22-10(2)20/h4-5,8H,6-7H2,1-3H3
InChIKeyWQYOWCGEQJFTLH-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.18
Rot. Bonds1

About (9-acetyl-6-methoxy-3,4-dihydropyrido[3,4-b]indol-1-yl) acetate

(9-acetyl-6-methoxy-3,4-dihydropyrido[3,4-b]indol-1-yl) acetate (PubChem CID 757425) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is (9-acetyl-6-methoxy-3,4-dihydropyrido[3,4-b]indol-1-yl) acetate.

Molecular Properties

Compound Name(9-acetyl-6-methoxy-3,4-dihydropyrido[3,4-b]indol-1-yl) acetate
PubChem CID757425
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name(9-acetyl-6-methoxy-3,4-dihydropyrido[3,4-b]indol-1-yl) acetate
SMILESCOc1ccc2c(c1)c1c(n2C(C)=O)C(OC(C)=O)=NCC1
InChIInChI=1S/C16H16N2O4/c1-9(19)18-14-5-4-11(21-3)8-13(14)12-6-7-17-16(15(12)18)22-10(2)20/h4-5,8H,6-7H2,1-3H3
InChIKeyWQYOWCGEQJFTLH-UHFFFAOYSA-N
XLogP2.18
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (9-acetyl-6-methoxy-3,4-dihydropyrido[3,4-b]indol-1-yl) acetate?
The IUPAC name of (9-acetyl-6-methoxy-3,4-dihydropyrido[3,4-b]indol-1-yl) acetate (CID 757425) is (9-acetyl-6-methoxy-3,4-dihydropyrido[3,4-b]indol-1-yl) acetate.
What is the SMILES notation for (9-acetyl-6-methoxy-3,4-dihydropyrido[3,4-b]indol-1-yl) acetate?
The canonical SMILES for (9-acetyl-6-methoxy-3,4-dihydropyrido[3,4-b]indol-1-yl) acetate is COc1ccc2c(c1)c1c(n2C(C)=O)C(OC(C)=O)=NCC1.
What is the InChIKey of (9-acetyl-6-methoxy-3,4-dihydropyrido[3,4-b]indol-1-yl) acetate?
The InChIKey is WQYOWCGEQJFTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-9(19)18-14-5-4-11(21-3)8-13(14)12-6-7-17-16(15(12)18)22-10(2)20/h4-5,8H,6-7H2,1-3H3.
What are the key properties of (9-acetyl-6-methoxy-3,4-dihydropyrido[3,4-b]indol-1-yl) acetate?
(9-acetyl-6-methoxy-3,4-dihydropyrido[3,4-b]indol-1-yl) acetate has a molecular weight of 300.31 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9-acetyl-6-methoxy-3,4-dihydropyrido[3,4-b]indol-1-yl) acetate is sourced from PubChem (CID 757425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).