2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)-N,N-dimethylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid

C31H39F2N3O9 — CID 69265904

IUPAC2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)-N,N-dimethylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)C(=O)C(Cc1cc(O)ccc1F)CN1CCC2(CC1)CN(C)c1ccc(F)cc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C25H31F2N3O2.C6H8O7/c1-28(2)24(32)18(12-17-13-20(31)5-6-22(17)27)15-30-10-8-25(9-11-30)16-29(3)23-7-4-19(26)14-21(23)25;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-7,13-14,18,31H,8-12,15-16H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyNXMYPNKRWNQWJU-UHFFFAOYSA-N
MW635.66 g/mol
LogP2.15
Rot. Bonds10

About 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)-N,N-dimethylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid

2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)-N,N-dimethylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 69265904) has the molecular formula C31H39F2N3O9 and a molecular weight of 635.66 g/mol. Its IUPAC name is 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)-N,N-dimethylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)-N,N-dimethylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID69265904
Molecular FormulaC31H39F2N3O9
Molecular Weight635.66 g/mol
Exact Mass635.27
IUPAC Name2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)-N,N-dimethylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)C(=O)C(Cc1cc(O)ccc1F)CN1CCC2(CC1)CN(C)c1ccc(F)cc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C25H31F2N3O2.C6H8O7/c1-28(2)24(32)18(12-17-13-20(31)5-6-22(17)27)15-30-10-8-25(9-11-30)16-29(3)23-7-4-19(26)14-21(23)25;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-7,13-14,18,31H,8-12,15-16H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyNXMYPNKRWNQWJU-UHFFFAOYSA-N
XLogP2.15
TPSA179.15 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.66
LogP ≤ 52.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)-N,N-dimethylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)-N,N-dimethylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 69265904) is 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)-N,N-dimethylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)-N,N-dimethylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)-N,N-dimethylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid is CN(C)C(=O)C(Cc1cc(O)ccc1F)CN1CCC2(CC1)CN(C)c1ccc(F)cc12.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)-N,N-dimethylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is NXMYPNKRWNQWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N3O2.C6H8O7/c1-28(2)24(32)18(12-17-13-20(31)5-6-22(17)27)15-30-10-8-25(9-11-30)16-29(3)23-7-4-19(26)14-21(23)25;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-7,13-14,18,31H,8-12,15-16H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)-N,N-dimethylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)-N,N-dimethylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 635.66 g/mol, XLogP of 2.15, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)-N,N-dimethylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 69265904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).