(E)-1-[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-3-phenylprop-2-en-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid

C39H42FN3O8 — CID 66710142

IUPAC(E)-1-[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-3-phenylprop-2-en-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)C1(c2cccc(F)c2)CCC2(CC1)c1[nH]c3ccccc3c1CCN2C(=O)/C=C/c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C33H34FN3O.C6H8O7/c1-36(2)32(25-11-8-12-26(34)23-25)18-20-33(21-19-32)31-28(27-13-6-7-14-29(27)35-31)17-22-37(33)30(38)16-15-24-9-4-3-5-10-24;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-16,23,35H,17-22H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b16-15+;
InChIKeyOWDBMDGGYMYUJV-GEEYTBSJSA-N
MW699.78 g/mol
LogP5.38
Rot. Bonds9

About (E)-1-[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-3-phenylprop-2-en-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid

(E)-1-[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-3-phenylprop-2-en-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 66710142) has the molecular formula C39H42FN3O8 and a molecular weight of 699.78 g/mol. Its IUPAC name is (E)-1-[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-3-phenylprop-2-en-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name(E)-1-[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-3-phenylprop-2-en-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID66710142
Molecular FormulaC39H42FN3O8
Molecular Weight699.78 g/mol
Exact Mass699.30
IUPAC Name(E)-1-[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-3-phenylprop-2-en-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)C1(c2cccc(F)c2)CCC2(CC1)c1[nH]c3ccccc3c1CCN2C(=O)/C=C/c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C33H34FN3O.C6H8O7/c1-36(2)32(25-11-8-12-26(34)23-25)18-20-33(21-19-32)31-28(27-13-6-7-14-29(27)35-31)17-22-37(33)30(38)16-15-24-9-4-3-5-10-24;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-16,23,35H,17-22H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b16-15+;
InChIKeyOWDBMDGGYMYUJV-GEEYTBSJSA-N
XLogP5.38
TPSA171.47 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.78
LogP ≤ 55.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-3-phenylprop-2-en-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

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Related Compounds

[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-phenylmethanone
CID 11956467
[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(2-methylphenyl)methanone
CID 11956986
(3,4-difluorophenyl)-[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]methanone
CID 11956985
[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 140528573
[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 11956856
1-[4'-[dimethylamino(phenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-3-phenylprop-2-en-1-one
CID 66772526
N,N-dimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 118711487
cyclobutyl-[1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]methanone
CID 59803763
[1'-(dimethylamino)-1'-phenylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-(furan-2-yl)methanone
CID 59803789
2-hydroxypropane-1,2,3-tricarboxylic acid;N,N,3-trimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
CID 66986523
fluorobenzene;methyl 4-[4'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-4-oxobutanoate
CID 143307054
1-[4'-[dimethylamino-(3-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 66772099

Frequently Asked Questions

What is the IUPAC name of (E)-1-[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-3-phenylprop-2-en-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of (E)-1-[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-3-phenylprop-2-en-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 66710142) is (E)-1-[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-3-phenylprop-2-en-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for (E)-1-[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-3-phenylprop-2-en-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for (E)-1-[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-3-phenylprop-2-en-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid is CN(C)C1(c2cccc(F)c2)CCC2(CC1)c1[nH]c3ccccc3c1CCN2C(=O)/C=C/c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of (E)-1-[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-3-phenylprop-2-en-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is OWDBMDGGYMYUJV-GEEYTBSJSA-N. The full InChI is InChI=1S/C33H34FN3O.C6H8O7/c1-36(2)32(25-11-8-12-26(34)23-25)18-20-33(21-19-32)31-28(27-13-6-7-14-29(27)35-31)17-22-37(33)30(38)16-15-24-9-4-3-5-10-24;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-16,23,35H,17-22H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b16-15+;.
What are the key properties of (E)-1-[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-3-phenylprop-2-en-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
(E)-1-[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-3-phenylprop-2-en-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 699.78 g/mol, XLogP of 5.38, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-3-phenylprop-2-en-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 66710142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).