N,N-dimethyl-1-phenyl-4-[3-[2-(1,2,4-triazol-1-yl)ethyl]-1H-indol-2-yl]cyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

C32H39N5O7 — CID 24953303

IUPACN,N-dimethyl-1-phenyl-4-[3-[2-(1,2,4-triazol-1-yl)ethyl]-1H-indol-2-yl]cyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)C1(c2ccccc2)CCC(c2[nH]c3ccccc3c2CCn2cncn2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C26H31N5.C6H8O7/c1-30(2)26(21-8-4-3-5-9-21)15-12-20(13-16-26)25-23(14-17-31-19-27-18-28-31)22-10-6-7-11-24(22)29-25;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-11,18-20,29H,12-17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyMHPGJFRTSIGPQX-UHFFFAOYSA-N
MW605.69 g/mol
LogP3.87
Rot. Bonds11

About N,N-dimethyl-1-phenyl-4-[3-[2-(1,2,4-triazol-1-yl)ethyl]-1H-indol-2-yl]cyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

N,N-dimethyl-1-phenyl-4-[3-[2-(1,2,4-triazol-1-yl)ethyl]-1H-indol-2-yl]cyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 24953303) has the molecular formula C32H39N5O7 and a molecular weight of 605.69 g/mol. Its IUPAC name is N,N-dimethyl-1-phenyl-4-[3-[2-(1,2,4-triazol-1-yl)ethyl]-1H-indol-2-yl]cyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN,N-dimethyl-1-phenyl-4-[3-[2-(1,2,4-triazol-1-yl)ethyl]-1H-indol-2-yl]cyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID24953303
Molecular FormulaC32H39N5O7
Molecular Weight605.69 g/mol
Exact Mass605.28
IUPAC NameN,N-dimethyl-1-phenyl-4-[3-[2-(1,2,4-triazol-1-yl)ethyl]-1H-indol-2-yl]cyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)C1(c2ccccc2)CCC(c2[nH]c3ccccc3c2CCn2cncn2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C26H31N5.C6H8O7/c1-30(2)26(21-8-4-3-5-9-21)15-12-20(13-16-26)25-23(14-17-31-19-27-18-28-31)22-10-6-7-11-24(22)29-25;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-11,18-20,29H,12-17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyMHPGJFRTSIGPQX-UHFFFAOYSA-N
XLogP3.87
TPSA181.87 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.69
LogP ≤ 53.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-phenyl-4-[3-[2-(1,2,4-triazol-1-yl)ethyl]-1H-indol-2-yl]cyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N,N-dimethyl-1-phenyl-4-[3-[2-(1,2,4-triazol-1-yl)ethyl]-1H-indol-2-yl]cyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 24953303) is N,N-dimethyl-1-phenyl-4-[3-[2-(1,2,4-triazol-1-yl)ethyl]-1H-indol-2-yl]cyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N,N-dimethyl-1-phenyl-4-[3-[2-(1,2,4-triazol-1-yl)ethyl]-1H-indol-2-yl]cyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N,N-dimethyl-1-phenyl-4-[3-[2-(1,2,4-triazol-1-yl)ethyl]-1H-indol-2-yl]cyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is CN(C)C1(c2ccccc2)CCC(c2[nH]c3ccccc3c2CCn2cncn2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N,N-dimethyl-1-phenyl-4-[3-[2-(1,2,4-triazol-1-yl)ethyl]-1H-indol-2-yl]cyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is MHPGJFRTSIGPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5.C6H8O7/c1-30(2)26(21-8-4-3-5-9-21)15-12-20(13-16-26)25-23(14-17-31-19-27-18-28-31)22-10-6-7-11-24(22)29-25;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-11,18-20,29H,12-17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of N,N-dimethyl-1-phenyl-4-[3-[2-(1,2,4-triazol-1-yl)ethyl]-1H-indol-2-yl]cyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
N,N-dimethyl-1-phenyl-4-[3-[2-(1,2,4-triazol-1-yl)ethyl]-1H-indol-2-yl]cyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 605.69 g/mol, XLogP of 3.87, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-phenyl-4-[3-[2-(1,2,4-triazol-1-yl)ethyl]-1H-indol-2-yl]cyclohexan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 24953303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).