1-[4-[2-[ethyl-[2-(2-fluorophenyl)ethyl]amino]ethyl]-1-(hydroxymethyl)-7-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]ethanone

C27H36FN3O2 — CID 123842885

IUPAC1-[4-[2-[ethyl-[2-(2-fluorophenyl)ethyl]amino]ethyl]-1-(hydroxymethyl)-7-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]ethanone
SMILESCCN(CCc1ccccc1F)CCC1CN(C(C)=O)C(CO)C2Nc3cc(C)ccc3C12
InChIInChI=1S/C27H36FN3O2/c1-4-30(13-11-20-7-5-6-8-23(20)28)14-12-21-16-31(19(3)33)25(17-32)27-26(21)22-10-9-18(2)15-24(22)29-27/h5-10,15,21,25-27,29,32H,4,11-14,16-17H2,1-3H3
InChIKeyHPEXULRBYLOURH-UHFFFAOYSA-N
MW453.60 g/mol
LogP3.81
Rot. Bonds8

About 1-[4-[2-[ethyl-[2-(2-fluorophenyl)ethyl]amino]ethyl]-1-(hydroxymethyl)-7-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]ethanone

1-[4-[2-[ethyl-[2-(2-fluorophenyl)ethyl]amino]ethyl]-1-(hydroxymethyl)-7-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]ethanone (PubChem CID 123842885) has the molecular formula C27H36FN3O2 and a molecular weight of 453.60 g/mol. Its IUPAC name is 1-[4-[2-[ethyl-[2-(2-fluorophenyl)ethyl]amino]ethyl]-1-(hydroxymethyl)-7-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[ethyl-[2-(2-fluorophenyl)ethyl]amino]ethyl]-1-(hydroxymethyl)-7-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]ethanone
PubChem CID123842885
Molecular FormulaC27H36FN3O2
Molecular Weight453.60 g/mol
Exact Mass453.28
IUPAC Name1-[4-[2-[ethyl-[2-(2-fluorophenyl)ethyl]amino]ethyl]-1-(hydroxymethyl)-7-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]ethanone
SMILESCCN(CCc1ccccc1F)CCC1CN(C(C)=O)C(CO)C2Nc3cc(C)ccc3C12
InChIInChI=1S/C27H36FN3O2/c1-4-30(13-11-20-7-5-6-8-23(20)28)14-12-21-16-31(19(3)33)25(17-32)27-26(21)22-10-9-18(2)15-24(22)29-27/h5-10,15,21,25-27,29,32H,4,11-14,16-17H2,1-3H3
InChIKeyHPEXULRBYLOURH-UHFFFAOYSA-N
XLogP3.81
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.60
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[2-[ethyl-[2-(2-fluorophenyl)ethyl]amino]ethyl]-1-(hydroxymethyl)-7-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[ethyl-[2-(2-fluorophenyl)ethyl]amino]ethyl]-1-(hydroxymethyl)-7-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]ethanone?
The IUPAC name of 1-[4-[2-[ethyl-[2-(2-fluorophenyl)ethyl]amino]ethyl]-1-(hydroxymethyl)-7-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]ethanone (CID 123842885) is 1-[4-[2-[ethyl-[2-(2-fluorophenyl)ethyl]amino]ethyl]-1-(hydroxymethyl)-7-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[ethyl-[2-(2-fluorophenyl)ethyl]amino]ethyl]-1-(hydroxymethyl)-7-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]ethanone?
The canonical SMILES for 1-[4-[2-[ethyl-[2-(2-fluorophenyl)ethyl]amino]ethyl]-1-(hydroxymethyl)-7-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]ethanone is CCN(CCc1ccccc1F)CCC1CN(C(C)=O)C(CO)C2Nc3cc(C)ccc3C12.
What is the InChIKey of 1-[4-[2-[ethyl-[2-(2-fluorophenyl)ethyl]amino]ethyl]-1-(hydroxymethyl)-7-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]ethanone?
The InChIKey is HPEXULRBYLOURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN3O2/c1-4-30(13-11-20-7-5-6-8-23(20)28)14-12-21-16-31(19(3)33)25(17-32)27-26(21)22-10-9-18(2)15-24(22)29-27/h5-10,15,21,25-27,29,32H,4,11-14,16-17H2,1-3H3.
What are the key properties of 1-[4-[2-[ethyl-[2-(2-fluorophenyl)ethyl]amino]ethyl]-1-(hydroxymethyl)-7-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]ethanone?
1-[4-[2-[ethyl-[2-(2-fluorophenyl)ethyl]amino]ethyl]-1-(hydroxymethyl)-7-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]ethanone has a molecular weight of 453.60 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[ethyl-[2-(2-fluorophenyl)ethyl]amino]ethyl]-1-(hydroxymethyl)-7-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-2-yl]ethanone is sourced from PubChem (CID 123842885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).