[1-[(2S)-butan-2-yl]-5-cyclopropylpyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

C22H26N4O — CID 124614260

IUPAC[1-[(2S)-butan-2-yl]-5-cyclopropylpyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESCC[C@H](C)n1ncc(C(=O)N2CCc3[nH]c4ccccc4c3C2)c1C1CC1
InChIInChI=1S/C22H26N4O/c1-3-14(2)26-21(15-8-9-15)17(12-23-26)22(27)25-11-10-20-18(13-25)16-6-4-5-7-19(16)24-20/h4-7,12,14-15,24H,3,8-11,13H2,1-2H3/t14-/m0/s1
InChIKeyITINHXQNXXTZLA-AWEZNQCLSA-N
MW362.48 g/mol
LogP4.41
Rot. Bonds4

About [1-[(2S)-butan-2-yl]-5-cyclopropylpyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

[1-[(2S)-butan-2-yl]-5-cyclopropylpyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (PubChem CID 124614260) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is [1-[(2S)-butan-2-yl]-5-cyclopropylpyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.

Molecular Properties

Compound Name[1-[(2S)-butan-2-yl]-5-cyclopropylpyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
PubChem CID124614260
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name[1-[(2S)-butan-2-yl]-5-cyclopropylpyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESCC[C@H](C)n1ncc(C(=O)N2CCc3[nH]c4ccccc4c3C2)c1C1CC1
InChIInChI=1S/C22H26N4O/c1-3-14(2)26-21(15-8-9-15)17(12-23-26)22(27)25-11-10-20-18(13-25)16-6-4-5-7-19(16)24-20/h4-7,12,14-15,24H,3,8-11,13H2,1-2H3/t14-/m0/s1
InChIKeyITINHXQNXXTZLA-AWEZNQCLSA-N
XLogP4.41
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-butan-2-yl-5-cyclopropylpyrazol-4-yl)-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone
CID 119042970
(2,3-dimethoxyphenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 17464183
(2-chlorofuran-3-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 106686229
[4-(1-hydroxyethyl)phenyl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 172895192
(1-tert-butyl-5-cyclopropylpyrazol-3-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 55766684
[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 36804451
2-methyl-4-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)isoquinolin-1-one
CID 46981603
1-(1-butan-2-yl-5-cyclopropylpyrazole-4-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122117110
1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl-(3,4,5-trifluorophenyl)methanone
CID 141122656
N-[(2R,3R)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-2-yl]benzamide
CID 41268205
N-[(2S,3R)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-2-yl]benzamide
CID 41268201
1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexan-1-one
CID 36804449

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-butan-2-yl]-5-cyclopropylpyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The IUPAC name of [1-[(2S)-butan-2-yl]-5-cyclopropylpyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (CID 124614260) is [1-[(2S)-butan-2-yl]-5-cyclopropylpyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.
What is the SMILES notation for [1-[(2S)-butan-2-yl]-5-cyclopropylpyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The canonical SMILES for [1-[(2S)-butan-2-yl]-5-cyclopropylpyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is CC[C@H](C)n1ncc(C(=O)N2CCc3[nH]c4ccccc4c3C2)c1C1CC1.
What is the InChIKey of [1-[(2S)-butan-2-yl]-5-cyclopropylpyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The InChIKey is ITINHXQNXXTZLA-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H26N4O/c1-3-14(2)26-21(15-8-9-15)17(12-23-26)22(27)25-11-10-20-18(13-25)16-6-4-5-7-19(16)24-20/h4-7,12,14-15,24H,3,8-11,13H2,1-2H3/t14-/m0/s1.
What are the key properties of [1-[(2S)-butan-2-yl]-5-cyclopropylpyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
[1-[(2S)-butan-2-yl]-5-cyclopropylpyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone has a molecular weight of 362.48 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S)-butan-2-yl]-5-cyclopropylpyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is sourced from PubChem (CID 124614260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).