1-[4-[cyclohexyl(methyl)amino]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indole-2-carboxylic acid

C30H29F3N4O3 — CID 147780421

IUPAC1-[4-[cyclohexyl(methyl)amino]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indole-2-carboxylic acid
SMILESCN(c1ccc(-n2c(C(=O)O)cc3ccccc32)cc1NC(=O)Nc1cccc(C(F)(F)F)c1)C1CCCCC1
InChIInChI=1S/C30H29F3N4O3/c1-36(22-11-3-2-4-12-22)26-15-14-23(37-25-13-6-5-8-19(25)16-27(37)28(38)39)18-24(26)35-29(40)34-21-10-7-9-20(17-21)30(31,32)33/h5-10,13-18,22H,2-4,11-12H2,1H3,(H,38,39)(H2,34,35,40)
InChIKeyHHRKMWVMNOPPEV-UHFFFAOYSA-N
MW550.58 g/mol
LogP7.76
Rot. Bonds6

About 1-[4-[cyclohexyl(methyl)amino]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indole-2-carboxylic acid

1-[4-[cyclohexyl(methyl)amino]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indole-2-carboxylic acid (PubChem CID 147780421) has the molecular formula C30H29F3N4O3 and a molecular weight of 550.58 g/mol. Its IUPAC name is 1-[4-[cyclohexyl(methyl)amino]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[cyclohexyl(methyl)amino]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indole-2-carboxylic acid
PubChem CID147780421
Molecular FormulaC30H29F3N4O3
Molecular Weight550.58 g/mol
Exact Mass550.22
IUPAC Name1-[4-[cyclohexyl(methyl)amino]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indole-2-carboxylic acid
SMILESCN(c1ccc(-n2c(C(=O)O)cc3ccccc32)cc1NC(=O)Nc1cccc(C(F)(F)F)c1)C1CCCCC1
InChIInChI=1S/C30H29F3N4O3/c1-36(22-11-3-2-4-12-22)26-15-14-23(37-25-13-6-5-8-19(25)16-27(37)28(38)39)18-24(26)35-29(40)34-21-10-7-9-20(17-21)30(31,32)33/h5-10,13-18,22H,2-4,11-12H2,1H3,(H,38,39)(H2,34,35,40)
InChIKeyHHRKMWVMNOPPEV-UHFFFAOYSA-N
XLogP7.76
TPSA86.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.58
LogP ≤ 57.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[4-[cyclohexyl(methyl)amino]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indole-2-carboxylic acid with MolForge

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Related Compounds

2-[cycloheptyl(methyl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16577679
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CID 5024938
1-[4-(4-methylpiperidin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108992236
1-(2-sulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 108886280
1-[3-(trifluoromethyl)phenyl]-3-[(1S,2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]urea
CID 25360659
N-(cyclohexylmethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]quinoline-3-carboxamide
CID 69440372
2-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetic acid
CID 10268726
N-cyclopropyl-2-(dimethylamino)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 4015085
N-[3-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 874898
1-[3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea
CID 2305670
2-[cyclohexyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1132545
1-cyclohexyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 42697656

Frequently Asked Questions

What is the IUPAC name of 1-[4-[cyclohexyl(methyl)amino]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indole-2-carboxylic acid?
The IUPAC name of 1-[4-[cyclohexyl(methyl)amino]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indole-2-carboxylic acid (CID 147780421) is 1-[4-[cyclohexyl(methyl)amino]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-[4-[cyclohexyl(methyl)amino]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indole-2-carboxylic acid?
The canonical SMILES for 1-[4-[cyclohexyl(methyl)amino]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indole-2-carboxylic acid is CN(c1ccc(-n2c(C(=O)O)cc3ccccc32)cc1NC(=O)Nc1cccc(C(F)(F)F)c1)C1CCCCC1.
What is the InChIKey of 1-[4-[cyclohexyl(methyl)amino]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indole-2-carboxylic acid?
The InChIKey is HHRKMWVMNOPPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O3/c1-36(22-11-3-2-4-12-22)26-15-14-23(37-25-13-6-5-8-19(25)16-27(37)28(38)39)18-24(26)35-29(40)34-21-10-7-9-20(17-21)30(31,32)33/h5-10,13-18,22H,2-4,11-12H2,1H3,(H,38,39)(H2,34,35,40).
What are the key properties of 1-[4-[cyclohexyl(methyl)amino]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indole-2-carboxylic acid?
1-[4-[cyclohexyl(methyl)amino]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indole-2-carboxylic acid has a molecular weight of 550.58 g/mol, XLogP of 7.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[cyclohexyl(methyl)amino]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indole-2-carboxylic acid is sourced from PubChem (CID 147780421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).