1-butyl-4-[5-fluoro-3-[2-(triazol-1-yl)ethyl]-1H-indol-2-yl]-N,N-dimethylcyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

C30H42FN5O7 — CID 24955077

IUPAC1-butyl-4-[5-fluoro-3-[2-(triazol-1-yl)ethyl]-1H-indol-2-yl]-N,N-dimethylcyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCCCC1(N(C)C)CCC(c2[nH]c3ccc(F)cc3c2CCn2ccnn2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C24H34FN5.C6H8O7/c1-4-5-11-24(29(2)3)12-8-18(9-13-24)23-20(10-15-30-16-14-26-28-30)21-17-19(25)6-7-22(21)27-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-7,14,16-18,27H,4-5,8-13,15H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeySQGGGLOPNGCYAM-UHFFFAOYSA-N
MW603.69 g/mol
LogP4.04
Rot. Bonds13

About 1-butyl-4-[5-fluoro-3-[2-(triazol-1-yl)ethyl]-1H-indol-2-yl]-N,N-dimethylcyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

1-butyl-4-[5-fluoro-3-[2-(triazol-1-yl)ethyl]-1H-indol-2-yl]-N,N-dimethylcyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 24955077) has the molecular formula C30H42FN5O7 and a molecular weight of 603.69 g/mol. Its IUPAC name is 1-butyl-4-[5-fluoro-3-[2-(triazol-1-yl)ethyl]-1H-indol-2-yl]-N,N-dimethylcyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1-butyl-4-[5-fluoro-3-[2-(triazol-1-yl)ethyl]-1H-indol-2-yl]-N,N-dimethylcyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID24955077
Molecular FormulaC30H42FN5O7
Molecular Weight603.69 g/mol
Exact Mass603.31
IUPAC Name1-butyl-4-[5-fluoro-3-[2-(triazol-1-yl)ethyl]-1H-indol-2-yl]-N,N-dimethylcyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCCCC1(N(C)C)CCC(c2[nH]c3ccc(F)cc3c2CCn2ccnn2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C24H34FN5.C6H8O7/c1-4-5-11-24(29(2)3)12-8-18(9-13-24)23-20(10-15-30-16-14-26-28-30)21-17-19(25)6-7-22(21)27-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-7,14,16-18,27H,4-5,8-13,15H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeySQGGGLOPNGCYAM-UHFFFAOYSA-N
XLogP4.04
TPSA181.87 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.69
LogP ≤ 54.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[5-fluoro-3-[2-(triazol-1-yl)ethyl]-1H-indol-2-yl]-N,N-dimethylcyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 1-butyl-4-[5-fluoro-3-[2-(triazol-1-yl)ethyl]-1H-indol-2-yl]-N,N-dimethylcyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 24955077) is 1-butyl-4-[5-fluoro-3-[2-(triazol-1-yl)ethyl]-1H-indol-2-yl]-N,N-dimethylcyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1-butyl-4-[5-fluoro-3-[2-(triazol-1-yl)ethyl]-1H-indol-2-yl]-N,N-dimethylcyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 1-butyl-4-[5-fluoro-3-[2-(triazol-1-yl)ethyl]-1H-indol-2-yl]-N,N-dimethylcyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is CCCCC1(N(C)C)CCC(c2[nH]c3ccc(F)cc3c2CCn2ccnn2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 1-butyl-4-[5-fluoro-3-[2-(triazol-1-yl)ethyl]-1H-indol-2-yl]-N,N-dimethylcyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is SQGGGLOPNGCYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN5.C6H8O7/c1-4-5-11-24(29(2)3)12-8-18(9-13-24)23-20(10-15-30-16-14-26-28-30)21-17-19(25)6-7-22(21)27-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-7,14,16-18,27H,4-5,8-13,15H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 1-butyl-4-[5-fluoro-3-[2-(triazol-1-yl)ethyl]-1H-indol-2-yl]-N,N-dimethylcyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
1-butyl-4-[5-fluoro-3-[2-(triazol-1-yl)ethyl]-1H-indol-2-yl]-N,N-dimethylcyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 603.69 g/mol, XLogP of 4.04, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[5-fluoro-3-[2-(triazol-1-yl)ethyl]-1H-indol-2-yl]-N,N-dimethylcyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 24955077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).