1-[2,4-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1H-pyrrol-3-yl]ethanone

C20H21N3O2 — CID 146123223

IUPAC1-[2,4-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)N2CCc3c([nH]c4ccccc34)C2)c1C
InChIInChI=1S/C20H21N3O2/c1-11-18(13(3)24)12(2)21-19(11)20(25)23-9-8-15-14-6-4-5-7-16(14)22-17(15)10-23/h4-7,21-22H,8-10H2,1-3H3
InChIKeyKOYRCXQREHDBES-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.51
Rot. Bonds2

About 1-[2,4-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1H-pyrrol-3-yl]ethanone

1-[2,4-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1H-pyrrol-3-yl]ethanone (PubChem CID 146123223) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 1-[2,4-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2,4-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1H-pyrrol-3-yl]ethanone
PubChem CID146123223
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name1-[2,4-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)N2CCc3c([nH]c4ccccc34)C2)c1C
InChIInChI=1S/C20H21N3O2/c1-11-18(13(3)24)12(2)21-19(11)20(25)23-9-8-15-14-6-4-5-7-16(14)22-17(15)10-23/h4-7,21-22H,8-10H2,1-3H3
InChIKeyKOYRCXQREHDBES-UHFFFAOYSA-N
XLogP3.51
TPSA68.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.51
H-Bond Donors ≤ 52
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-[5-(4-benzoylpiperazine-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 4800505
1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl(thiophen-2-yl)methanone
CID 44771350
1-[2,4-dimethyl-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 17396869
1-[5-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 17465401
(3-methoxyphenyl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 11594688
(3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one
CID 126437718
1-[2,4-dimethyl-5-(4-phenoxypiperidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 47071181
(4,7-dimethoxy-1H-indol-2-yl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 71826365
1-[2,4-dimethyl-5-(4-phenylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 17391426
(2-methylphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone
CID 84582659
morpholin-4-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 110874353
1,3-benzodioxol-5-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 110867184

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[2,4-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1H-pyrrol-3-yl]ethanone (CID 146123223) is 1-[2,4-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[2,4-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[2,4-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(C(=O)N2CCc3c([nH]c4ccccc34)C2)c1C.
What is the InChIKey of 1-[2,4-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1H-pyrrol-3-yl]ethanone?
The InChIKey is KOYRCXQREHDBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-11-18(13(3)24)12(2)21-19(11)20(25)23-9-8-15-14-6-4-5-7-16(14)22-17(15)10-23/h4-7,21-22H,8-10H2,1-3H3.
What are the key properties of 1-[2,4-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1H-pyrrol-3-yl]ethanone?
1-[2,4-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1H-pyrrol-3-yl]ethanone has a molecular weight of 335.41 g/mol, XLogP of 3.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 146123223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).