5-ethyl-3-[(2-fluoro-4-methylphenyl)methyl]-2-methyl-6-(4-piperidin-1-ylbutyl)indazole

C27H36FN3 — CID 167073139

IUPAC5-ethyl-3-[(2-fluoro-4-methylphenyl)methyl]-2-methyl-6-(4-piperidin-1-ylbutyl)indazole
SMILESCCc1cc2c(Cc3ccc(C)cc3F)n(C)nc2cc1CCCCN1CCCCC1
InChIInChI=1S/C27H36FN3/c1-4-21-17-24-26(18-22(21)10-6-9-15-31-13-7-5-8-14-31)29-30(3)27(24)19-23-12-11-20(2)16-25(23)28/h11-12,16-18H,4-10,13-15,19H2,1-3H3
InChIKeyWIVQNIPRIZWPIE-UHFFFAOYSA-N
MW421.60 g/mol
LogP5.98
Rot. Bonds8

About 5-ethyl-3-[(2-fluoro-4-methylphenyl)methyl]-2-methyl-6-(4-piperidin-1-ylbutyl)indazole

5-ethyl-3-[(2-fluoro-4-methylphenyl)methyl]-2-methyl-6-(4-piperidin-1-ylbutyl)indazole (PubChem CID 167073139) has the molecular formula C27H36FN3 and a molecular weight of 421.60 g/mol. Its IUPAC name is 5-ethyl-3-[(2-fluoro-4-methylphenyl)methyl]-2-methyl-6-(4-piperidin-1-ylbutyl)indazole.

Molecular Properties

Compound Name5-ethyl-3-[(2-fluoro-4-methylphenyl)methyl]-2-methyl-6-(4-piperidin-1-ylbutyl)indazole
PubChem CID167073139
Molecular FormulaC27H36FN3
Molecular Weight421.60 g/mol
Exact Mass421.29
IUPAC Name5-ethyl-3-[(2-fluoro-4-methylphenyl)methyl]-2-methyl-6-(4-piperidin-1-ylbutyl)indazole
SMILESCCc1cc2c(Cc3ccc(C)cc3F)n(C)nc2cc1CCCCN1CCCCC1
InChIInChI=1S/C27H36FN3/c1-4-21-17-24-26(18-22(21)10-6-9-15-31-13-7-5-8-14-31)29-30(3)27(24)19-23-12-11-20(2)16-25(23)28/h11-12,16-18H,4-10,13-15,19H2,1-3H3
InChIKeyWIVQNIPRIZWPIE-UHFFFAOYSA-N
XLogP5.98
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.60
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-ethyl-2,3-difluorophenyl)propyl]piperidine
CID 166651415
9-chloro-7-ethyl-6-(4-pyrrolidin-1-ylbutyl)-2,3-dihydro-1H-cyclopenta[b]quinoline
CID 166669088
1-(2-fluoro-4-methylphenyl)-4-pyrrolidin-1-ylbutan-1-one
CID 58514896
2-fluoro-1-heptyl-4-methylbenzene
CID 58718848
2-fluoro-5-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 47031499
2-[(2-fluoro-4-methylphenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid
CID 158652939
4-methyl-2-[(3-piperidin-1-ylpropylamino)methyl]phenol
CID 55203597
1,5-dimethyl-N-(2-pyrrolidin-1-ylethyl)indazole-3-carboxamide
CID 118788228
2-fluoro-5-methyl-N-(2-pyrrolidin-1-ylethyl)aniline
CID 107911386
5-methyl-1-(4-piperidin-1-ylbutyl)-3-(piperidin-1-ylmethyl)indole
CID 155559147
N-[2-(azepan-1-yl)ethyl]-2-bromo-5-methylbenzamide
CID 80979640
4-ethyl-2-fluoro-N-(3-piperidin-1-ylpropyl)benzamide
CID 123849951

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[(2-fluoro-4-methylphenyl)methyl]-2-methyl-6-(4-piperidin-1-ylbutyl)indazole?
The IUPAC name of 5-ethyl-3-[(2-fluoro-4-methylphenyl)methyl]-2-methyl-6-(4-piperidin-1-ylbutyl)indazole (CID 167073139) is 5-ethyl-3-[(2-fluoro-4-methylphenyl)methyl]-2-methyl-6-(4-piperidin-1-ylbutyl)indazole.
What is the SMILES notation for 5-ethyl-3-[(2-fluoro-4-methylphenyl)methyl]-2-methyl-6-(4-piperidin-1-ylbutyl)indazole?
The canonical SMILES for 5-ethyl-3-[(2-fluoro-4-methylphenyl)methyl]-2-methyl-6-(4-piperidin-1-ylbutyl)indazole is CCc1cc2c(Cc3ccc(C)cc3F)n(C)nc2cc1CCCCN1CCCCC1.
What is the InChIKey of 5-ethyl-3-[(2-fluoro-4-methylphenyl)methyl]-2-methyl-6-(4-piperidin-1-ylbutyl)indazole?
The InChIKey is WIVQNIPRIZWPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN3/c1-4-21-17-24-26(18-22(21)10-6-9-15-31-13-7-5-8-14-31)29-30(3)27(24)19-23-12-11-20(2)16-25(23)28/h11-12,16-18H,4-10,13-15,19H2,1-3H3.
What are the key properties of 5-ethyl-3-[(2-fluoro-4-methylphenyl)methyl]-2-methyl-6-(4-piperidin-1-ylbutyl)indazole?
5-ethyl-3-[(2-fluoro-4-methylphenyl)methyl]-2-methyl-6-(4-piperidin-1-ylbutyl)indazole has a molecular weight of 421.60 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[(2-fluoro-4-methylphenyl)methyl]-2-methyl-6-(4-piperidin-1-ylbutyl)indazole is sourced from PubChem (CID 167073139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).