1-(10-ethyl-2,3,4,5-tetrahydro-1H-azepino[3,4-b]indol-8-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one

C25H23F3N4O — CID 163425163

IUPAC1-(10-ethyl-2,3,4,5-tetrahydro-1H-azepino[3,4-b]indol-8-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one
SMILESCCn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)cn5)cc4=O)cc31)CCCNC2
InChIInChI=1S/C25H23F3N4O/c1-2-31-22-13-18(6-7-20(22)19-4-3-10-29-15-23(19)31)32-11-9-16(12-24(32)33)21-8-5-17(14-30-21)25(26,27)28/h5-9,11-14,29H,2-4,10,15H2,1H3
InChIKeyALVYZHUHEWZCBQ-UHFFFAOYSA-N
MW452.48 g/mol
LogP4.93
Rot. Bonds3

About 1-(10-ethyl-2,3,4,5-tetrahydro-1H-azepino[3,4-b]indol-8-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one

1-(10-ethyl-2,3,4,5-tetrahydro-1H-azepino[3,4-b]indol-8-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one (PubChem CID 163425163) has the molecular formula C25H23F3N4O and a molecular weight of 452.48 g/mol. Its IUPAC name is 1-(10-ethyl-2,3,4,5-tetrahydro-1H-azepino[3,4-b]indol-8-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one.

Molecular Properties

Compound Name1-(10-ethyl-2,3,4,5-tetrahydro-1H-azepino[3,4-b]indol-8-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one
PubChem CID163425163
Molecular FormulaC25H23F3N4O
Molecular Weight452.48 g/mol
Exact Mass452.18
IUPAC Name1-(10-ethyl-2,3,4,5-tetrahydro-1H-azepino[3,4-b]indol-8-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one
SMILESCCn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)cn5)cc4=O)cc31)CCCNC2
InChIInChI=1S/C25H23F3N4O/c1-2-31-22-13-18(6-7-20(22)19-4-3-10-29-15-23(19)31)32-11-9-16(12-24(32)33)21-8-5-17(14-30-21)25(26,27)28/h5-9,11-14,29H,2-4,10,15H2,1H3
InChIKeyALVYZHUHEWZCBQ-UHFFFAOYSA-N
XLogP4.93
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(10-ethyl-2,3,4,5-tetrahydro-1H-azepino[3,4-b]indol-8-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one?
The IUPAC name of 1-(10-ethyl-2,3,4,5-tetrahydro-1H-azepino[3,4-b]indol-8-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one (CID 163425163) is 1-(10-ethyl-2,3,4,5-tetrahydro-1H-azepino[3,4-b]indol-8-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one.
What is the SMILES notation for 1-(10-ethyl-2,3,4,5-tetrahydro-1H-azepino[3,4-b]indol-8-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one?
The canonical SMILES for 1-(10-ethyl-2,3,4,5-tetrahydro-1H-azepino[3,4-b]indol-8-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one is CCn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)cn5)cc4=O)cc31)CCCNC2.
What is the InChIKey of 1-(10-ethyl-2,3,4,5-tetrahydro-1H-azepino[3,4-b]indol-8-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one?
The InChIKey is ALVYZHUHEWZCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O/c1-2-31-22-13-18(6-7-20(22)19-4-3-10-29-15-23(19)31)32-11-9-16(12-24(32)33)21-8-5-17(14-30-21)25(26,27)28/h5-9,11-14,29H,2-4,10,15H2,1H3.
What are the key properties of 1-(10-ethyl-2,3,4,5-tetrahydro-1H-azepino[3,4-b]indol-8-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one?
1-(10-ethyl-2,3,4,5-tetrahydro-1H-azepino[3,4-b]indol-8-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one has a molecular weight of 452.48 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10-ethyl-2,3,4,5-tetrahydro-1H-azepino[3,4-b]indol-8-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one is sourced from PubChem (CID 163425163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).