N-[9-[(3-fluorophenyl)methyl]-6,7-dihydroxy-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide

C23H25FN2O3 — CID 71220184

IUPACN-[9-[(3-fluorophenyl)methyl]-6,7-dihydroxy-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide
SMILESCC(C)C(=O)NC1CCc2c(c3cc(O)c(O)cc3n2Cc2cccc(F)c2)C1
InChIInChI=1S/C23H25FN2O3/c1-13(2)23(29)25-16-6-7-19-17(9-16)18-10-21(27)22(28)11-20(18)26(19)12-14-4-3-5-15(24)8-14/h3-5,8,10-11,13,16,27-28H,6-7,9,12H2,1-2H3,(H,25,29)
InChIKeyWFCKYDLDKYSJHS-UHFFFAOYSA-N
MW396.46 g/mol
LogP3.87
Rot. Bonds4

About N-[9-[(3-fluorophenyl)methyl]-6,7-dihydroxy-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide

N-[9-[(3-fluorophenyl)methyl]-6,7-dihydroxy-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide (PubChem CID 71220184) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is N-[9-[(3-fluorophenyl)methyl]-6,7-dihydroxy-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[9-[(3-fluorophenyl)methyl]-6,7-dihydroxy-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide
PubChem CID71220184
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC NameN-[9-[(3-fluorophenyl)methyl]-6,7-dihydroxy-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide
SMILESCC(C)C(=O)NC1CCc2c(c3cc(O)c(O)cc3n2Cc2cccc(F)c2)C1
InChIInChI=1S/C23H25FN2O3/c1-13(2)23(29)25-16-6-7-19-17(9-16)18-10-21(27)22(28)11-20(18)26(19)12-14-4-3-5-15(24)8-14/h3-5,8,10-11,13,16,27-28H,6-7,9,12H2,1-2H3,(H,25,29)
InChIKeyWFCKYDLDKYSJHS-UHFFFAOYSA-N
XLogP3.87
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(3-fluorophenyl)methyl]-6,7-dihydroxy-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide?
The IUPAC name of N-[9-[(3-fluorophenyl)methyl]-6,7-dihydroxy-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide (CID 71220184) is N-[9-[(3-fluorophenyl)methyl]-6,7-dihydroxy-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide.
What is the SMILES notation for N-[9-[(3-fluorophenyl)methyl]-6,7-dihydroxy-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide?
The canonical SMILES for N-[9-[(3-fluorophenyl)methyl]-6,7-dihydroxy-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide is CC(C)C(=O)NC1CCc2c(c3cc(O)c(O)cc3n2Cc2cccc(F)c2)C1.
What is the InChIKey of N-[9-[(3-fluorophenyl)methyl]-6,7-dihydroxy-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide?
The InChIKey is WFCKYDLDKYSJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-13(2)23(29)25-16-6-7-19-17(9-16)18-10-21(27)22(28)11-20(18)26(19)12-14-4-3-5-15(24)8-14/h3-5,8,10-11,13,16,27-28H,6-7,9,12H2,1-2H3,(H,25,29).
What are the key properties of N-[9-[(3-fluorophenyl)methyl]-6,7-dihydroxy-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide?
N-[9-[(3-fluorophenyl)methyl]-6,7-dihydroxy-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide has a molecular weight of 396.46 g/mol, XLogP of 3.87, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(3-fluorophenyl)methyl]-6,7-dihydroxy-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide is sourced from PubChem (CID 71220184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).