(3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one

C22H26N4O2 — CID 126437718

IUPAC(3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one
SMILESCC(=O)c1c(C)nn([C@H](C)CC(=O)N2CCc3c([nH]c4ccccc34)C2)c1C
InChIInChI=1S/C22H26N4O2/c1-13(26-15(3)22(16(4)27)14(2)24-26)11-21(28)25-10-9-18-17-7-5-6-8-19(17)23-20(18)12-25/h5-8,13,23H,9-12H2,1-4H3/t13-/m1/s1
InChIKeyKBDYZTZWPQNLJW-CYBMUJFWSA-N
MW378.48 g/mol
LogP3.72
Rot. Bonds4

About (3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one

(3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one (PubChem CID 126437718) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is (3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one
PubChem CID126437718
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name(3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one
SMILESCC(=O)c1c(C)nn([C@H](C)CC(=O)N2CCc3c([nH]c4ccccc34)C2)c1C
InChIInChI=1S/C22H26N4O2/c1-13(26-15(3)22(16(4)27)14(2)24-26)11-21(28)25-10-9-18-17-7-5-6-8-19(17)23-20(18)12-25/h5-8,13,23H,9-12H2,1-4H3/t13-/m1/s1
InChIKeyKBDYZTZWPQNLJW-CYBMUJFWSA-N
XLogP3.72
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.72
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

3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 71755341
1-[2,4-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 146123223
6-(2,5-dimethylpyrrol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)hexan-1-one
CID 110207363
2-piperidin-1-yl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 166309093
1-(6,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(3,4,5-trimethylpyrazol-1-yl)butan-1-one
CID 46964905
sodium 2-(2-sulfonatosulfanylacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 23706000
2-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]benzoic acid
CID 71753330
2-(2-bromophenyl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 113089894
(2,6-dimethoxyphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone
CID 84579345
3-phenoxy-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 110867183
3-hydroxy-2-[(1S)-1-(2-methoxyphenyl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-6-methylpyran-4-one
CID 99994226
2-amino-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 60718919

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one?
The IUPAC name of (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) is (3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one.
What is the SMILES notation for (3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one?
The canonical SMILES for (3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one is CC(=O)c1c(C)nn([C@H](C)CC(=O)N2CCc3c([nH]c4ccccc34)C2)c1C.
What is the InChIKey of (3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one?
The InChIKey is KBDYZTZWPQNLJW-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-13(26-15(3)22(16(4)27)14(2)24-26)11-21(28)25-10-9-18-17-7-5-6-8-19(17)23-20(18)12-25/h5-8,13,23H,9-12H2,1-4H3/t13-/m1/s1.
What are the key properties of (3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one?
(3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one has a molecular weight of 378.48 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one is sourced from PubChem (CID 126437718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).