1-[5-ethyl-2-(iodomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one

C25H22F3IN4O — CID 158657887

IUPAC1-[5-ethyl-2-(iodomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one
SMILESCCn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nc5)cc4=O)cc31)CN(CI)CC2
InChIInChI=1S/C25H22F3IN4O/c1-2-32-21-8-9-31(15-29)14-20(21)19-5-4-18(12-22(19)32)33-10-7-16(11-24(33)34)17-3-6-23(30-13-17)25(26,27)28/h3-7,10-13H,2,8-9,14-15H2,1H3
InChIKeyICJLOHOMPVLYAU-UHFFFAOYSA-N
MW578.38 g/mol
LogP5.64
Rot. Bonds4

About 1-[5-ethyl-2-(iodomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one

1-[5-ethyl-2-(iodomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one (PubChem CID 158657887) has the molecular formula C25H22F3IN4O and a molecular weight of 578.38 g/mol. Its IUPAC name is 1-[5-ethyl-2-(iodomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one.

Molecular Properties

Compound Name1-[5-ethyl-2-(iodomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one
PubChem CID158657887
Molecular FormulaC25H22F3IN4O
Molecular Weight578.38 g/mol
Exact Mass578.08
IUPAC Name1-[5-ethyl-2-(iodomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one
SMILESCCn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nc5)cc4=O)cc31)CN(CI)CC2
InChIInChI=1S/C25H22F3IN4O/c1-2-32-21-8-9-31(15-29)14-20(21)19-5-4-18(12-22(19)32)33-10-7-16(11-24(33)34)17-3-6-23(30-13-17)25(26,27)28/h3-7,10-13H,2,8-9,14-15H2,1H3
InChIKeyICJLOHOMPVLYAU-UHFFFAOYSA-N
XLogP5.64
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.38
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-ethyl-2-(iodomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one?
The IUPAC name of 1-[5-ethyl-2-(iodomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one (CID 158657887) is 1-[5-ethyl-2-(iodomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one.
What is the SMILES notation for 1-[5-ethyl-2-(iodomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one?
The canonical SMILES for 1-[5-ethyl-2-(iodomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one is CCn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nc5)cc4=O)cc31)CN(CI)CC2.
What is the InChIKey of 1-[5-ethyl-2-(iodomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one?
The InChIKey is ICJLOHOMPVLYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3IN4O/c1-2-32-21-8-9-31(15-29)14-20(21)19-5-4-18(12-22(19)32)33-10-7-16(11-24(33)34)17-3-6-23(30-13-17)25(26,27)28/h3-7,10-13H,2,8-9,14-15H2,1H3.
What are the key properties of 1-[5-ethyl-2-(iodomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one?
1-[5-ethyl-2-(iodomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one has a molecular weight of 578.38 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethyl-2-(iodomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one is sourced from PubChem (CID 158657887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).