1-[4'-[dimethylamino-(3-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-ethylhexan-1-one

C33H44FN3O — CID 66771663

IUPAC1-[4'-[dimethylamino-(3-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-ethylhexan-1-one
SMILESCCCCC(CC)C(=O)N1CCc2c([nH]c3ccccc23)C12CCC(C(c1cccc(F)c1)N(C)C)CC2
InChIInChI=1S/C33H44FN3O/c1-5-7-11-23(6-2)32(38)37-21-18-28-27-14-8-9-15-29(27)35-31(28)33(37)19-16-24(17-20-33)30(36(3)4)25-12-10-13-26(34)22-25/h8-10,12-15,22-24,30,35H,5-7,11,16-21H2,1-4H3
InChIKeyQSWUBNJESYRFEU-UHFFFAOYSA-N
MW517.73 g/mol
LogP7.60
Rot. Bonds8

About 1-[4'-[dimethylamino-(3-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-ethylhexan-1-one

1-[4'-[dimethylamino-(3-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-ethylhexan-1-one (PubChem CID 66771663) has the molecular formula C33H44FN3O and a molecular weight of 517.73 g/mol. Its IUPAC name is 1-[4'-[dimethylamino-(3-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-ethylhexan-1-one.

Molecular Properties

Compound Name1-[4'-[dimethylamino-(3-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-ethylhexan-1-one
PubChem CID66771663
Molecular FormulaC33H44FN3O
Molecular Weight517.73 g/mol
Exact Mass517.35
IUPAC Name1-[4'-[dimethylamino-(3-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-ethylhexan-1-one
SMILESCCCCC(CC)C(=O)N1CCc2c([nH]c3ccccc23)C12CCC(C(c1cccc(F)c1)N(C)C)CC2
InChIInChI=1S/C33H44FN3O/c1-5-7-11-23(6-2)32(38)37-21-18-28-27-14-8-9-15-29(27)35-31(28)33(37)19-16-24(17-20-33)30(36(3)4)25-12-10-13-26(34)22-25/h8-10,12-15,22-24,30,35H,5-7,11,16-21H2,1-4H3
InChIKeyQSWUBNJESYRFEU-UHFFFAOYSA-N
XLogP7.60
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.73
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[4'-[dimethylamino-(3-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-ethylhexan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4'-[dimethylamino-(3-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-ethylhexan-1-one?
The IUPAC name of 1-[4'-[dimethylamino-(3-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-ethylhexan-1-one (CID 66771663) is 1-[4'-[dimethylamino-(3-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-ethylhexan-1-one.
What is the SMILES notation for 1-[4'-[dimethylamino-(3-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-ethylhexan-1-one?
The canonical SMILES for 1-[4'-[dimethylamino-(3-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-ethylhexan-1-one is CCCCC(CC)C(=O)N1CCc2c([nH]c3ccccc23)C12CCC(C(c1cccc(F)c1)N(C)C)CC2.
What is the InChIKey of 1-[4'-[dimethylamino-(3-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-ethylhexan-1-one?
The InChIKey is QSWUBNJESYRFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44FN3O/c1-5-7-11-23(6-2)32(38)37-21-18-28-27-14-8-9-15-29(27)35-31(28)33(37)19-16-24(17-20-33)30(36(3)4)25-12-10-13-26(34)22-25/h8-10,12-15,22-24,30,35H,5-7,11,16-21H2,1-4H3.
What are the key properties of 1-[4'-[dimethylamino-(3-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-ethylhexan-1-one?
1-[4'-[dimethylamino-(3-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-ethylhexan-1-one has a molecular weight of 517.73 g/mol, XLogP of 7.60, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4'-[dimethylamino-(3-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-ethylhexan-1-one is sourced from PubChem (CID 66771663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).