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

C34H38ClN3O2 — CID 66772194

IUPAC1-[4'-[(4-chlorophenyl)-(dimethylamino)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-phenoxypropan-1-one
SMILESCC(Oc1ccccc1)C(=O)N1CCc2c([nH]c3ccccc23)C12CCC(C(c1ccc(Cl)cc1)N(C)C)CC2
InChIInChI=1S/C34H38ClN3O2/c1-23(40-27-9-5-4-6-10-27)33(39)38-22-19-29-28-11-7-8-12-30(28)36-32(29)34(38)20-17-25(18-21-34)31(37(2)3)24-13-15-26(35)16-14-24/h4-16,23,25,31,36H,17-22H2,1-3H3
InChIKeySYYKBWPEZRHOLJ-UHFFFAOYSA-N
MW556.15 g/mol
LogP7.36
Rot. Bonds6

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

1-[4'-[(4-chlorophenyl)-(dimethylamino)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-phenoxypropan-1-one (PubChem CID 66772194) has the molecular formula C34H38ClN3O2 and a molecular weight of 556.15 g/mol. Its IUPAC name is 1-[4'-[(4-chlorophenyl)-(dimethylamino)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-phenoxypropan-1-one.

Molecular Properties

Compound Name1-[4'-[(4-chlorophenyl)-(dimethylamino)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-phenoxypropan-1-one
PubChem CID66772194
Molecular FormulaC34H38ClN3O2
Molecular Weight556.15 g/mol
Exact Mass555.27
IUPAC Name1-[4'-[(4-chlorophenyl)-(dimethylamino)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-phenoxypropan-1-one
SMILESCC(Oc1ccccc1)C(=O)N1CCc2c([nH]c3ccccc23)C12CCC(C(c1ccc(Cl)cc1)N(C)C)CC2
InChIInChI=1S/C34H38ClN3O2/c1-23(40-27-9-5-4-6-10-27)33(39)38-22-19-29-28-11-7-8-12-30(28)36-32(29)34(38)20-17-25(18-21-34)31(37(2)3)24-13-15-26(35)16-14-24/h4-16,23,25,31,36H,17-22H2,1-3H3
InChIKeySYYKBWPEZRHOLJ-UHFFFAOYSA-N
XLogP7.36
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.15
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4'-[(4-chlorophenyl)-(dimethylamino)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-phenoxypropan-1-one?
The IUPAC name of 1-[4'-[(4-chlorophenyl)-(dimethylamino)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-phenoxypropan-1-one (CID 66772194) is 1-[4'-[(4-chlorophenyl)-(dimethylamino)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-phenoxypropan-1-one.
What is the SMILES notation for 1-[4'-[(4-chlorophenyl)-(dimethylamino)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-phenoxypropan-1-one?
The canonical SMILES for 1-[4'-[(4-chlorophenyl)-(dimethylamino)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-phenoxypropan-1-one is CC(Oc1ccccc1)C(=O)N1CCc2c([nH]c3ccccc23)C12CCC(C(c1ccc(Cl)cc1)N(C)C)CC2.
What is the InChIKey of 1-[4'-[(4-chlorophenyl)-(dimethylamino)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-phenoxypropan-1-one?
The InChIKey is SYYKBWPEZRHOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClN3O2/c1-23(40-27-9-5-4-6-10-27)33(39)38-22-19-29-28-11-7-8-12-30(28)36-32(29)34(38)20-17-25(18-21-34)31(37(2)3)24-13-15-26(35)16-14-24/h4-16,23,25,31,36H,17-22H2,1-3H3.
What are the key properties of 1-[4'-[(4-chlorophenyl)-(dimethylamino)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-phenoxypropan-1-one?
1-[4'-[(4-chlorophenyl)-(dimethylamino)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-phenoxypropan-1-one has a molecular weight of 556.15 g/mol, XLogP of 7.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4'-[(4-chlorophenyl)-(dimethylamino)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-phenoxypropan-1-one is sourced from PubChem (CID 66772194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).