1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[methyl(pyridin-3-ylmethyl)amino]ethanone

C21H24N4O2 — CID 131907921

IUPAC1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
SMILESCOc1ccc2[nH]c3c(c2c1)CN(C(=O)CN(C)Cc1cccnc1)CC3
InChIInChI=1S/C21H24N4O2/c1-24(12-15-4-3-8-22-11-15)14-21(26)25-9-7-20-18(13-25)17-10-16(27-2)5-6-19(17)23-20/h3-6,8,10-11,23H,7,9,12-14H2,1-2H3
InChIKeyPRLAISPPNYPPAC-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.59
Rot. Bonds5

About 1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[methyl(pyridin-3-ylmethyl)amino]ethanone

1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[methyl(pyridin-3-ylmethyl)amino]ethanone (PubChem CID 131907921) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[methyl(pyridin-3-ylmethyl)amino]ethanone.

Molecular Properties

Compound Name1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
PubChem CID131907921
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
SMILESCOc1ccc2[nH]c3c(c2c1)CN(C(=O)CN(C)Cc1cccnc1)CC3
InChIInChI=1S/C21H24N4O2/c1-24(12-15-4-3-8-22-11-15)14-21(26)25-9-7-20-18(13-25)17-10-16(27-2)5-6-19(17)23-20/h3-6,8,10-11,23H,7,9,12-14H2,1-2H3
InChIKeyPRLAISPPNYPPAC-UHFFFAOYSA-N
XLogP2.59
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-pyridin-3-ylpropanoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757949
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone
CID 113089341
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-phenylbutan-1-one
CID 42506667
1-[(1S)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 42460412
(4-fluorophenyl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 4909744
8-methoxy-N-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 113089350
(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-(3-methoxyphenyl)-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 60650680
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
N-(2-methoxyphenyl)-4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanamide
CID 45490738
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

Frequently Asked Questions

What is the IUPAC name of 1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[methyl(pyridin-3-ylmethyl)amino]ethanone?
The IUPAC name of 1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[methyl(pyridin-3-ylmethyl)amino]ethanone (CID 131907921) is 1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[methyl(pyridin-3-ylmethyl)amino]ethanone.
What is the SMILES notation for 1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[methyl(pyridin-3-ylmethyl)amino]ethanone?
The canonical SMILES for 1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[methyl(pyridin-3-ylmethyl)amino]ethanone is COc1ccc2[nH]c3c(c2c1)CN(C(=O)CN(C)Cc1cccnc1)CC3.
What is the InChIKey of 1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[methyl(pyridin-3-ylmethyl)amino]ethanone?
The InChIKey is PRLAISPPNYPPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-24(12-15-4-3-8-22-11-15)14-21(26)25-9-7-20-18(13-25)17-10-16(27-2)5-6-19(17)23-20/h3-6,8,10-11,23H,7,9,12-14H2,1-2H3.
What are the key properties of 1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[methyl(pyridin-3-ylmethyl)amino]ethanone?
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[methyl(pyridin-3-ylmethyl)amino]ethanone has a molecular weight of 364.45 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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)-2-[methyl(pyridin-3-ylmethyl)amino]ethanone is sourced from PubChem (CID 131907921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).