3-cyclohexyl-1-[2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid;2,2,2-trifluoroacetic acid

C31H33F3N4O5 — CID 69441952

IUPAC3-cyclohexyl-1-[2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1cnc(CN(C)C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H32N4O3.C2HF3O2/c1-19-16-30-25(31-19)17-32(2)26(34)18-33-24-15-22(29(35)36)13-14-23(24)27(20-9-5-3-6-10-20)28(33)21-11-7-4-8-12-21;3-2(4,5)1(6)7/h4,7-8,11-16,20H,3,5-6,9-10,17-18H2,1-2H3,(H,30,31)(H,35,36);(H,6,7)
InChIKeyZTVYSQAWGHOQTK-UHFFFAOYSA-N
MW598.62 g/mol
LogP6.38
Rot. Bonds7

About 3-cyclohexyl-1-[2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid;2,2,2-trifluoroacetic acid

3-cyclohexyl-1-[2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 69441952) has the molecular formula C31H33F3N4O5 and a molecular weight of 598.62 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID69441952
Molecular FormulaC31H33F3N4O5
Molecular Weight598.62 g/mol
Exact Mass598.24
IUPAC Name3-cyclohexyl-1-[2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1cnc(CN(C)C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H32N4O3.C2HF3O2/c1-19-16-30-25(31-19)17-32(2)26(34)18-33-24-15-22(29(35)36)13-14-23(24)27(20-9-5-3-6-10-20)28(33)21-11-7-4-8-12-21;3-2(4,5)1(6)7/h4,7-8,11-16,20H,3,5-6,9-10,17-18H2,1-2H3,(H,30,31)(H,35,36);(H,6,7)
InChIKeyZTVYSQAWGHOQTK-UHFFFAOYSA-N
XLogP6.38
TPSA128.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.62
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-cyclohexyl-1-[2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-cyclooctyl-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid;ethane
CID 142999350
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-pyridin-3-ylindole-6-carboxylic acid
CID 6480928
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-hydroxyphenyl)indole-6-carboxylic acid
CID 58923454
3-cyclohexyl-2-(furan-3-yl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]indole-6-carboxylic acid
CID 46233036
3-cyclohexyl-1-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid
CID 142999593
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-methoxyphenyl)indole-6-carboxylic acid
CID 58923491
3-cyclohexyl-1-[2-(ethenylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid
CID 11211801
2-[3-(benzylamino)phenyl]-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid
CID 142999848
3-cyclohexyl-2-phenyl-1-(pyridin-3-ylmethyl)indole-6-carboxylic acid
CID 11178349
3-cyclohexyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]-2-phenylindole-6-carboxylic acid
CID 58923486
3-cyclohexyl-1-[2-(dimethylamino)prop-2-enyl]-2-phenylpyrrolo[3,2-b]pyridine-6-carboxylic acid
CID 89345310
3-cyclohexyl-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-2-phenylindole-6-carboxylic acid
CID 69441984

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-cyclohexyl-1-[2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid;2,2,2-trifluoroacetic acid (CID 69441952) is 3-cyclohexyl-1-[2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-cyclohexyl-1-[2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-cyclohexyl-1-[2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1cnc(CN(C)C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-cyclohexyl-1-[2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ZTVYSQAWGHOQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3.C2HF3O2/c1-19-16-30-25(31-19)17-32(2)26(34)18-33-24-15-22(29(35)36)13-14-23(24)27(20-9-5-3-6-10-20)28(33)21-11-7-4-8-12-21;3-2(4,5)1(6)7/h4,7-8,11-16,20H,3,5-6,9-10,17-18H2,1-2H3,(H,30,31)(H,35,36);(H,6,7).
What are the key properties of 3-cyclohexyl-1-[2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid;2,2,2-trifluoroacetic acid?
3-cyclohexyl-1-[2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 598.62 g/mol, XLogP of 6.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69441952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).