1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-phenylbutan-1-one

C22H24N2O2 — CID 42506667

IUPAC1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-phenylbutan-1-one
SMILESCOc1ccc2[nH]c3c(c2c1)CN(C(=O)CCCc1ccccc1)CC3
InChIInChI=1S/C22H24N2O2/c1-26-17-10-11-20-18(14-17)19-15-24(13-12-21(19)23-20)22(25)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-11,14,23H,5,8-9,12-13,15H2,1H3
InChIKeyNLFFWGOHCUVHAH-UHFFFAOYSA-N
MW348.45 g/mol
LogP4.08
Rot. Bonds5

About 1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-phenylbutan-1-one

1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-phenylbutan-1-one (PubChem CID 42506667) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-phenylbutan-1-one
PubChem CID42506667
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-phenylbutan-1-one
SMILESCOc1ccc2[nH]c3c(c2c1)CN(C(=O)CCCc1ccccc1)CC3
InChIInChI=1S/C22H24N2O2/c1-26-17-10-11-20-18(14-17)19-15-24(13-12-21(19)23-20)22(25)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-11,14,23H,5,8-9,12-13,15H2,1H3
InChIKeyNLFFWGOHCUVHAH-UHFFFAOYSA-N
XLogP4.08
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone
CID 113089341
2-(2-bromophenyl)-1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 113089347
(3R)-3-[4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutyl]-1,3-dihydroindol-2-one
CID 51502308
N-(2-methoxyphenyl)-4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanamide
CID 45490738
1-[4-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperazin-1-yl]-4-phenylbutan-1-one
CID 86874951
3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one
CID 46969560
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(oxolan-2-yl)propan-1-one
CID 46970816
N-(furan-2-ylmethyl)-4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanamide
CID 29147936
(2-benzyl-4-methyl-1,3-thiazol-5-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 46969443
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 131907921
1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexan-1-one
CID 36804449
7-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylic acid
CID 175059402

Frequently Asked Questions

What is the IUPAC name of 1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-phenylbutan-1-one?
The IUPAC name of 1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-phenylbutan-1-one (CID 42506667) is 1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-phenylbutan-1-one.
What is the SMILES notation for 1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-phenylbutan-1-one?
The canonical SMILES for 1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-phenylbutan-1-one is COc1ccc2[nH]c3c(c2c1)CN(C(=O)CCCc1ccccc1)CC3.
What is the InChIKey of 1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-phenylbutan-1-one?
The InChIKey is NLFFWGOHCUVHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-26-17-10-11-20-18(14-17)19-15-24(13-12-21(19)23-20)22(25)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-11,14,23H,5,8-9,12-13,15H2,1H3.
What are the key properties of 1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-phenylbutan-1-one?
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-phenylbutan-1-one has a molecular weight of 348.45 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-phenylbutan-1-one is sourced from PubChem (CID 42506667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).