1-[5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

C21H20F3N5O — CID 156720568

IUPAC1-[5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC/N=C/C(=C\N)c1ccc2[nH]cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2c1
InChIInChI=1S/C21H20F3N5O/c1-2-26-11-14(10-25)13-3-8-18-17(9-13)19(12-27-18)29-20(30)28-16-6-4-15(5-7-16)21(22,23)24/h3-12,27H,2,25H2,1H3,(H2,28,29,30)/b14-10+,26-11+
InChIKeyPIHBGUZGKGQYKJ-GARPGXIGSA-N
MW415.42 g/mol
LogP5.22
Rot. Bonds5

About 1-[5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 156720568) has the molecular formula C21H20F3N5O and a molecular weight of 415.42 g/mol. Its IUPAC name is 1-[5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID156720568
Molecular FormulaC21H20F3N5O
Molecular Weight415.42 g/mol
Exact Mass415.16
IUPAC Name1-[5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC/N=C/C(=C\N)c1ccc2[nH]cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2c1
InChIInChI=1S/C21H20F3N5O/c1-2-26-11-14(10-25)13-3-8-18-17(9-13)19(12-27-18)29-20(30)28-16-6-4-15(5-7-16)21(22,23)24/h3-12,27H,2,25H2,1H3,(H2,28,29,30)/b14-10+,26-11+
InChIKeyPIHBGUZGKGQYKJ-GARPGXIGSA-N
XLogP5.22
TPSA95.30 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.42
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[5-(1-propan-2-ylazet-1-ium-2-yl)-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 156720600
N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]acetamide
CID 167468240
N-[5-[2-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-1H-indol-3-yl]acetamide
CID 167467546
3-[[3,4-dioxo-2-[4-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]-N,N-dimethyl-1H-indole-5-carboxamide
CID 155328307
4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 108896282
N-methyl-2-[6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-indol-3-yl]acetamide
CID 155412401
1-[5-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 146642784
1-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 153389341
ethyl 4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate
CID 1298541
1-(5-iodo-1H-indol-3-yl)-3-(4-propan-2-ylphenyl)urea
CID 174316545
ethane;2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-pyrrolo[3,2-b]pyridin-5-yl]ethynyl thiohypoiodite
CID 153389321
1-(4-chloro-3-fluoro-1H-indol-6-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 155412414

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 156720568) is 1-[5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is CC/N=C/C(=C\N)c1ccc2[nH]cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2c1.
What is the InChIKey of 1-[5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is PIHBGUZGKGQYKJ-GARPGXIGSA-N. The full InChI is InChI=1S/C21H20F3N5O/c1-2-26-11-14(10-25)13-3-8-18-17(9-13)19(12-27-18)29-20(30)28-16-6-4-15(5-7-16)21(22,23)24/h3-12,27H,2,25H2,1H3,(H2,28,29,30)/b14-10+,26-11+.
What are the key properties of 1-[5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 415.42 g/mol, XLogP of 5.22, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 156720568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).