1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-(2-fluorophenoxy)ethanone

C21H23FN2O2 — CID 3405078

IUPAC1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-(2-fluorophenoxy)ethanone
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)COc1ccccc1F
InChIInChI=1S/C21H23FN2O2/c1-14-7-8-18-15(11-14)16-12-23(2)10-9-19(16)24(18)21(25)13-26-20-6-4-3-5-17(20)22/h3-8,11,16,19H,9-10,12-13H2,1-2H3
InChIKeyFAIXVMCSJBKOIG-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.35
Rot. Bonds3

About 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-(2-fluorophenoxy)ethanone

1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-(2-fluorophenoxy)ethanone (PubChem CID 3405078) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-(2-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-(2-fluorophenoxy)ethanone
PubChem CID3405078
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-(2-fluorophenoxy)ethanone
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)COc1ccccc1F
InChIInChI=1S/C21H23FN2O2/c1-14-7-8-18-15(11-14)16-12-23(2)10-9-19(16)24(18)21(25)13-26-20-6-4-3-5-17(20)22/h3-8,11,16,19H,9-10,12-13H2,1-2H3
InChIKeyFAIXVMCSJBKOIG-UHFFFAOYSA-N
XLogP3.35
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-(2-fluorophenoxy)ethanone?
The IUPAC name of 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-(2-fluorophenoxy)ethanone (CID 3405078) is 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-(2-fluorophenoxy)ethanone.
What is the SMILES notation for 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-(2-fluorophenoxy)ethanone?
The canonical SMILES for 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-(2-fluorophenoxy)ethanone is Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)COc1ccccc1F.
What is the InChIKey of 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-(2-fluorophenoxy)ethanone?
The InChIKey is FAIXVMCSJBKOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2/c1-14-7-8-18-15(11-14)16-12-23(2)10-9-19(16)24(18)21(25)13-26-20-6-4-3-5-17(20)22/h3-8,11,16,19H,9-10,12-13H2,1-2H3.
What are the key properties of 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-(2-fluorophenoxy)ethanone?
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-(2-fluorophenoxy)ethanone has a molecular weight of 354.43 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-(2-fluorophenoxy)ethanone is sourced from PubChem (CID 3405078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).