1-[5-(1-propan-2-ylazet-1-ium-2-yl)-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

C22H20F3N4O+ — CID 156720600

IUPAC1-[5-(1-propan-2-ylazet-1-ium-2-yl)-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC(C)[N+]1=C(c2ccc3[nH]cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3c2)C=C1
InChIInChI=1S/C22H19F3N4O/c1-13(2)29-10-9-20(29)14-3-8-18-17(11-14)19(12-26-18)28-21(30)27-16-6-4-15(5-7-16)22(23,24)25/h3-13H,1-2H3,(H2,27,28,30)/p+1
InChIKeyKRLORZZFDPKMBH-UHFFFAOYSA-O
MW413.42 g/mol
LogP5.57
Rot. Bonds4

About 1-[5-(1-propan-2-ylazet-1-ium-2-yl)-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[5-(1-propan-2-ylazet-1-ium-2-yl)-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 156720600) has the molecular formula C22H20F3N4O+ and a molecular weight of 413.42 g/mol. Its IUPAC name is 1-[5-(1-propan-2-ylazet-1-ium-2-yl)-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-(1-propan-2-ylazet-1-ium-2-yl)-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID156720600
Molecular FormulaC22H20F3N4O+
Molecular Weight413.42 g/mol
Exact Mass413.16
IUPAC Name1-[5-(1-propan-2-ylazet-1-ium-2-yl)-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC(C)[N+]1=C(c2ccc3[nH]cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3c2)C=C1
InChIInChI=1S/C22H19F3N4O/c1-13(2)29-10-9-20(29)14-3-8-18-17(11-14)19(12-26-18)28-21(30)27-16-6-4-15(5-7-16)22(23,24)25/h3-13H,1-2H3,(H2,27,28,30)/p+1
InChIKeyKRLORZZFDPKMBH-UHFFFAOYSA-O
XLogP5.57
TPSA59.93 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.42
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 156720568
N-[5-[2-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-1H-indol-3-yl]acetamide
CID 167467546
1-[5-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 146642784
N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]acetamide
CID 167468240
1-(5-iodo-1H-indol-3-yl)-3-(4-propan-2-ylphenyl)urea
CID 174316545
1-[6-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 146642044
N-methyl-2-[6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-indol-3-yl]acetamide
CID 155412401
1-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 153389341
1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000604
N-methyl-N'-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]oxamide
CID 164573407
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(1H-indol-3-yl)acetate
CID 7960233
N-[5-[1-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1H-indol-3-yl]acetamide
CID 170336720

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-propan-2-ylazet-1-ium-2-yl)-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-(1-propan-2-ylazet-1-ium-2-yl)-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 156720600) is 1-[5-(1-propan-2-ylazet-1-ium-2-yl)-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-(1-propan-2-ylazet-1-ium-2-yl)-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-(1-propan-2-ylazet-1-ium-2-yl)-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is CC(C)[N+]1=C(c2ccc3[nH]cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3c2)C=C1.
What is the InChIKey of 1-[5-(1-propan-2-ylazet-1-ium-2-yl)-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is KRLORZZFDPKMBH-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19F3N4O/c1-13(2)29-10-9-20(29)14-3-8-18-17(11-14)19(12-26-18)28-21(30)27-16-6-4-15(5-7-16)22(23,24)25/h3-13H,1-2H3,(H2,27,28,30)/p+1.
What are the key properties of 1-[5-(1-propan-2-ylazet-1-ium-2-yl)-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[5-(1-propan-2-ylazet-1-ium-2-yl)-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 413.42 g/mol, XLogP of 5.57, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-propan-2-ylazet-1-ium-2-yl)-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 156720600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).