1-butyl-N,N-dimethyl-4-[3-methyl-5-(trifluoromethyl)-1H-indol-2-yl]cyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

C28H39F3N2O7 — CID 24953983

IUPAC1-butyl-N,N-dimethyl-4-[3-methyl-5-(trifluoromethyl)-1H-indol-2-yl]cyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCCCC1(N(C)C)CCC(c2[nH]c3ccc(C(F)(F)F)cc3c2C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H31F3N2.C6H8O7/c1-5-6-11-21(27(3)4)12-9-16(10-13-21)20-15(2)18-14-17(22(23,24)25)7-8-19(18)26-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-8,14,16,26H,5-6,9-13H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyNEOFYXOXQSZRMC-UHFFFAOYSA-N
MW572.62 g/mol
LogP5.39
Rot. Bonds10

About 1-butyl-N,N-dimethyl-4-[3-methyl-5-(trifluoromethyl)-1H-indol-2-yl]cyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

1-butyl-N,N-dimethyl-4-[3-methyl-5-(trifluoromethyl)-1H-indol-2-yl]cyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 24953983) has the molecular formula C28H39F3N2O7 and a molecular weight of 572.62 g/mol. Its IUPAC name is 1-butyl-N,N-dimethyl-4-[3-methyl-5-(trifluoromethyl)-1H-indol-2-yl]cyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1-butyl-N,N-dimethyl-4-[3-methyl-5-(trifluoromethyl)-1H-indol-2-yl]cyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID24953983
Molecular FormulaC28H39F3N2O7
Molecular Weight572.62 g/mol
Exact Mass572.27
IUPAC Name1-butyl-N,N-dimethyl-4-[3-methyl-5-(trifluoromethyl)-1H-indol-2-yl]cyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCCCC1(N(C)C)CCC(c2[nH]c3ccc(C(F)(F)F)cc3c2C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H31F3N2.C6H8O7/c1-5-6-11-21(27(3)4)12-9-16(10-13-21)20-15(2)18-14-17(22(23,24)25)7-8-19(18)26-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-8,14,16,26H,5-6,9-13H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyNEOFYXOXQSZRMC-UHFFFAOYSA-N
XLogP5.39
TPSA151.16 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.62
LogP ≤ 55.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-N,N-dimethyl-4-[3-methyl-5-(trifluoromethyl)-1H-indol-2-yl]cyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 1-butyl-N,N-dimethyl-4-[3-methyl-5-(trifluoromethyl)-1H-indol-2-yl]cyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 24953983) is 1-butyl-N,N-dimethyl-4-[3-methyl-5-(trifluoromethyl)-1H-indol-2-yl]cyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1-butyl-N,N-dimethyl-4-[3-methyl-5-(trifluoromethyl)-1H-indol-2-yl]cyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 1-butyl-N,N-dimethyl-4-[3-methyl-5-(trifluoromethyl)-1H-indol-2-yl]cyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is CCCCC1(N(C)C)CCC(c2[nH]c3ccc(C(F)(F)F)cc3c2C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 1-butyl-N,N-dimethyl-4-[3-methyl-5-(trifluoromethyl)-1H-indol-2-yl]cyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is NEOFYXOXQSZRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N2.C6H8O7/c1-5-6-11-21(27(3)4)12-9-16(10-13-21)20-15(2)18-14-17(22(23,24)25)7-8-19(18)26-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-8,14,16,26H,5-6,9-13H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 1-butyl-N,N-dimethyl-4-[3-methyl-5-(trifluoromethyl)-1H-indol-2-yl]cyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
1-butyl-N,N-dimethyl-4-[3-methyl-5-(trifluoromethyl)-1H-indol-2-yl]cyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 572.62 g/mol, XLogP of 5.39, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N,N-dimethyl-4-[3-methyl-5-(trifluoromethyl)-1H-indol-2-yl]cyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 24953983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).