N-[(6-hydroxy-9-methyl-1,2,3,4-tetrahydrocarbazol-4-yl)methyl]-4-(trifluoromethoxy)benzamide

C22H21F3N2O3 — CID 24882612

IUPACN-[(6-hydroxy-9-methyl-1,2,3,4-tetrahydrocarbazol-4-yl)methyl]-4-(trifluoromethoxy)benzamide
SMILESCn1c2c(c3cc(O)ccc31)C(CNC(=O)c1ccc(OC(F)(F)F)cc1)CCC2
InChIInChI=1S/C22H21F3N2O3/c1-27-18-10-7-15(28)11-17(18)20-14(3-2-4-19(20)27)12-26-21(29)13-5-8-16(9-6-13)30-22(23,24)25/h5-11,14,28H,2-4,12H2,1H3,(H,26,29)
InChIKeyUMHVOYZISKMPIT-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.63
Rot. Bonds4

About N-[(6-hydroxy-9-methyl-1,2,3,4-tetrahydrocarbazol-4-yl)methyl]-4-(trifluoromethoxy)benzamide

N-[(6-hydroxy-9-methyl-1,2,3,4-tetrahydrocarbazol-4-yl)methyl]-4-(trifluoromethoxy)benzamide (PubChem CID 24882612) has the molecular formula C22H21F3N2O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is N-[(6-hydroxy-9-methyl-1,2,3,4-tetrahydrocarbazol-4-yl)methyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(6-hydroxy-9-methyl-1,2,3,4-tetrahydrocarbazol-4-yl)methyl]-4-(trifluoromethoxy)benzamide
PubChem CID24882612
Molecular FormulaC22H21F3N2O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC NameN-[(6-hydroxy-9-methyl-1,2,3,4-tetrahydrocarbazol-4-yl)methyl]-4-(trifluoromethoxy)benzamide
SMILESCn1c2c(c3cc(O)ccc31)C(CNC(=O)c1ccc(OC(F)(F)F)cc1)CCC2
InChIInChI=1S/C22H21F3N2O3/c1-27-18-10-7-15(28)11-17(18)20-14(3-2-4-19(20)27)12-26-21(29)13-5-8-16(9-6-13)30-22(23,24)25/h5-11,14,28H,2-4,12H2,1H3,(H,26,29)
InChIKeyUMHVOYZISKMPIT-UHFFFAOYSA-N
XLogP4.63
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(6-hydroxy-9-methyl-1,2,3,4-tetrahydrocarbazol-4-yl)methyl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(6-hydroxy-9-methyl-1,2,3,4-tetrahydrocarbazol-4-yl)methyl]-4-(trifluoromethoxy)benzamide (CID 24882612) is N-[(6-hydroxy-9-methyl-1,2,3,4-tetrahydrocarbazol-4-yl)methyl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(6-hydroxy-9-methyl-1,2,3,4-tetrahydrocarbazol-4-yl)methyl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(6-hydroxy-9-methyl-1,2,3,4-tetrahydrocarbazol-4-yl)methyl]-4-(trifluoromethoxy)benzamide is Cn1c2c(c3cc(O)ccc31)C(CNC(=O)c1ccc(OC(F)(F)F)cc1)CCC2.
What is the InChIKey of N-[(6-hydroxy-9-methyl-1,2,3,4-tetrahydrocarbazol-4-yl)methyl]-4-(trifluoromethoxy)benzamide?
The InChIKey is UMHVOYZISKMPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3/c1-27-18-10-7-15(28)11-17(18)20-14(3-2-4-19(20)27)12-26-21(29)13-5-8-16(9-6-13)30-22(23,24)25/h5-11,14,28H,2-4,12H2,1H3,(H,26,29).
What are the key properties of N-[(6-hydroxy-9-methyl-1,2,3,4-tetrahydrocarbazol-4-yl)methyl]-4-(trifluoromethoxy)benzamide?
N-[(6-hydroxy-9-methyl-1,2,3,4-tetrahydrocarbazol-4-yl)methyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 418.42 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-hydroxy-9-methyl-1,2,3,4-tetrahydrocarbazol-4-yl)methyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 24882612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).