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

C28H35N3O — CID 66771810

IUPAC1-[4'-[dimethylamino(phenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]propan-1-one
SMILESCCC(=O)N1CCc2c([nH]c3ccccc23)C12CCC(C(c1ccccc1)N(C)C)CC2
InChIInChI=1S/C28H35N3O/c1-4-25(32)31-19-16-23-22-12-8-9-13-24(22)29-27(23)28(31)17-14-21(15-18-28)26(30(2)3)20-10-6-5-7-11-20/h5-13,21,26,29H,4,14-19H2,1-3H3
InChIKeyYUSNYNDKFHKEKF-UHFFFAOYSA-N
MW429.61 g/mol
LogP5.65
Rot. Bonds4

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

1-[4'-[dimethylamino(phenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]propan-1-one (PubChem CID 66771810) has the molecular formula C28H35N3O and a molecular weight of 429.61 g/mol. Its IUPAC name is 1-[4'-[dimethylamino(phenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[4'-[dimethylamino(phenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]propan-1-one
PubChem CID66771810
Molecular FormulaC28H35N3O
Molecular Weight429.61 g/mol
Exact Mass429.28
IUPAC Name1-[4'-[dimethylamino(phenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]propan-1-one
SMILESCCC(=O)N1CCc2c([nH]c3ccccc23)C12CCC(C(c1ccccc1)N(C)C)CC2
InChIInChI=1S/C28H35N3O/c1-4-25(32)31-19-16-23-22-12-8-9-13-24(22)29-27(23)28(31)17-14-21(15-18-28)26(30(2)3)20-10-6-5-7-11-20/h5-13,21,26,29H,4,14-19H2,1-3H3
InChIKeyYUSNYNDKFHKEKF-UHFFFAOYSA-N
XLogP5.65
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.61
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4'-[dimethylamino(phenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]propan-1-one?
The IUPAC name of 1-[4'-[dimethylamino(phenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]propan-1-one (CID 66771810) is 1-[4'-[dimethylamino(phenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]propan-1-one.
What is the SMILES notation for 1-[4'-[dimethylamino(phenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]propan-1-one?
The canonical SMILES for 1-[4'-[dimethylamino(phenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]propan-1-one is CCC(=O)N1CCc2c([nH]c3ccccc23)C12CCC(C(c1ccccc1)N(C)C)CC2.
What is the InChIKey of 1-[4'-[dimethylamino(phenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]propan-1-one?
The InChIKey is YUSNYNDKFHKEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O/c1-4-25(32)31-19-16-23-22-12-8-9-13-24(22)29-27(23)28(31)17-14-21(15-18-28)26(30(2)3)20-10-6-5-7-11-20/h5-13,21,26,29H,4,14-19H2,1-3H3.
What are the key properties of 1-[4'-[dimethylamino(phenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]propan-1-one?
1-[4'-[dimethylamino(phenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]propan-1-one has a molecular weight of 429.61 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4'-[dimethylamino(phenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]propan-1-one is sourced from PubChem (CID 66771810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).