1-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-2-one

C22H25N3O2 — CID 118011565

IUPAC1-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-2-one
SMILESCC(=O)CN1CCc2c(c3cc(C)ccc3n2CC(O)c2ccncc2)C1
InChIInChI=1S/C22H25N3O2/c1-15-3-4-20-18(11-15)19-13-24(12-16(2)26)10-7-21(19)25(20)14-22(27)17-5-8-23-9-6-17/h3-6,8-9,11,22,27H,7,10,12-14H2,1-2H3
InChIKeyWSYIODJXFIANTK-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.03
Rot. Bonds5

About 1-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-2-one

1-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-2-one (PubChem CID 118011565) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-2-one
PubChem CID118011565
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name1-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-2-one
SMILESCC(=O)CN1CCc2c(c3cc(C)ccc3n2CC(O)c2ccncc2)C1
InChIInChI=1S/C22H25N3O2/c1-15-3-4-20-18(11-15)19-13-24(12-16(2)26)10-7-21(19)25(20)14-22(27)17-5-8-23-9-6-17/h3-6,8-9,11,22,27H,7,10,12-14H2,1-2H3
InChIKeyWSYIODJXFIANTK-UHFFFAOYSA-N
XLogP3.03
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.03
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-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-2-one?
The IUPAC name of 1-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-2-one (CID 118011565) is 1-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-2-one.
What is the SMILES notation for 1-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-2-one?
The canonical SMILES for 1-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-2-one is CC(=O)CN1CCc2c(c3cc(C)ccc3n2CC(O)c2ccncc2)C1.
What is the InChIKey of 1-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-2-one?
The InChIKey is WSYIODJXFIANTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-15-3-4-20-18(11-15)19-13-24(12-16(2)26)10-7-21(19)25(20)14-22(27)17-5-8-23-9-6-17/h3-6,8-9,11,22,27H,7,10,12-14H2,1-2H3.
What are the key properties of 1-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-2-one?
1-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-2-one has a molecular weight of 363.46 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-2-one is sourced from PubChem (CID 118011565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).