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

C23H25ClFN3O — CID 89384735

IUPACN-[6-amino-7-chloro-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide
SMILESCC(C)C(=O)NC1CCc2c(c3cc(N)c(Cl)cc3n2Cc2cccc(F)c2)C1
InChIInChI=1S/C23H25ClFN3O/c1-13(2)23(29)27-16-6-7-21-17(9-16)18-10-20(26)19(24)11-22(18)28(21)12-14-4-3-5-15(25)8-14/h3-5,8,10-11,13,16H,6-7,9,12,26H2,1-2H3,(H,27,29)
InChIKeyYJWMVEZSFROINK-UHFFFAOYSA-N
MW413.92 g/mol
LogP4.69
Rot. Bonds4

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

N-[6-amino-7-chloro-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide (PubChem CID 89384735) has the molecular formula C23H25ClFN3O and a molecular weight of 413.92 g/mol. Its IUPAC name is N-[6-amino-7-chloro-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[6-amino-7-chloro-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide
PubChem CID89384735
Molecular FormulaC23H25ClFN3O
Molecular Weight413.92 g/mol
Exact Mass413.17
IUPAC NameN-[6-amino-7-chloro-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide
SMILESCC(C)C(=O)NC1CCc2c(c3cc(N)c(Cl)cc3n2Cc2cccc(F)c2)C1
InChIInChI=1S/C23H25ClFN3O/c1-13(2)23(29)27-16-6-7-21-17(9-16)18-10-20(26)19(24)11-22(18)28(21)12-14-4-3-5-15(25)8-14/h3-5,8,10-11,13,16H,6-7,9,12,26H2,1-2H3,(H,27,29)
InChIKeyYJWMVEZSFROINK-UHFFFAOYSA-N
XLogP4.69
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.92
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-amino-7-chloro-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide?
The IUPAC name of N-[6-amino-7-chloro-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide (CID 89384735) is N-[6-amino-7-chloro-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide.
What is the SMILES notation for N-[6-amino-7-chloro-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide?
The canonical SMILES for N-[6-amino-7-chloro-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide is CC(C)C(=O)NC1CCc2c(c3cc(N)c(Cl)cc3n2Cc2cccc(F)c2)C1.
What is the InChIKey of N-[6-amino-7-chloro-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide?
The InChIKey is YJWMVEZSFROINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O/c1-13(2)23(29)27-16-6-7-21-17(9-16)18-10-20(26)19(24)11-22(18)28(21)12-14-4-3-5-15(25)8-14/h3-5,8,10-11,13,16H,6-7,9,12,26H2,1-2H3,(H,27,29).
What are the key properties of N-[6-amino-7-chloro-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide?
N-[6-amino-7-chloro-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide has a molecular weight of 413.92 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-7-chloro-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide is sourced from PubChem (CID 89384735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).