1-[9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-b]indol-6-yl]ethanone

C23H22N2O4 — CID 46941176

IUPAC1-[9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-b]indol-6-yl]ethanone
SMILESCOc1cc(Cn2c3ccc(C(C)=O)cc3c3cccnc32)cc(OC)c1OC
InChIInChI=1S/C23H22N2O4/c1-14(26)16-7-8-19-18(12-16)17-6-5-9-24-23(17)25(19)13-15-10-20(27-2)22(29-4)21(11-15)28-3/h5-12H,13H2,1-4H3
InChIKeyNYMMDHGEECPYAW-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.47
Rot. Bonds6

About 1-[9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-b]indol-6-yl]ethanone

1-[9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-b]indol-6-yl]ethanone (PubChem CID 46941176) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-[9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-b]indol-6-yl]ethanone.

Molecular Properties

Compound Name1-[9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-b]indol-6-yl]ethanone
PubChem CID46941176
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name1-[9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-b]indol-6-yl]ethanone
SMILESCOc1cc(Cn2c3ccc(C(C)=O)cc3c3cccnc32)cc(OC)c1OC
InChIInChI=1S/C23H22N2O4/c1-14(26)16-7-8-19-18(12-16)17-6-5-9-24-23(17)25(19)13-15-10-20(27-2)22(29-4)21(11-15)28-3/h5-12H,13H2,1-4H3
InChIKeyNYMMDHGEECPYAW-UHFFFAOYSA-N
XLogP4.47
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-b]indol-6-yl]ethanone?
The IUPAC name of 1-[9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-b]indol-6-yl]ethanone (CID 46941176) is 1-[9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-b]indol-6-yl]ethanone.
What is the SMILES notation for 1-[9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-b]indol-6-yl]ethanone?
The canonical SMILES for 1-[9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-b]indol-6-yl]ethanone is COc1cc(Cn2c3ccc(C(C)=O)cc3c3cccnc32)cc(OC)c1OC.
What is the InChIKey of 1-[9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-b]indol-6-yl]ethanone?
The InChIKey is NYMMDHGEECPYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-14(26)16-7-8-19-18(12-16)17-6-5-9-24-23(17)25(19)13-15-10-20(27-2)22(29-4)21(11-15)28-3/h5-12H,13H2,1-4H3.
What are the key properties of 1-[9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-b]indol-6-yl]ethanone?
1-[9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-b]indol-6-yl]ethanone has a molecular weight of 390.44 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-b]indol-6-yl]ethanone is sourced from PubChem (CID 46941176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).