1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea

C21H17F4N3O — CID 86874101

IUPAC1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
SMILESO=C(NCC#Cc1cccc(C(F)(F)F)c1)NCCc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C21H17F4N3O/c22-17-6-7-18-15(13-28-19(18)12-17)8-10-27-20(29)26-9-2-4-14-3-1-5-16(11-14)21(23,24)25/h1,3,5-7,11-13,28H,8-10H2,(H2,26,27,29)
InChIKeyUPWGZMGZAPEXRL-UHFFFAOYSA-N
MW403.38 g/mol
LogP4.22
Rot. Bonds4

About 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea

1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea (PubChem CID 86874101) has the molecular formula C21H17F4N3O and a molecular weight of 403.38 g/mol. Its IUPAC name is 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea.

Molecular Properties

Compound Name1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
PubChem CID86874101
Molecular FormulaC21H17F4N3O
Molecular Weight403.38 g/mol
Exact Mass403.13
IUPAC Name1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
SMILESO=C(NCC#Cc1cccc(C(F)(F)F)c1)NCCc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C21H17F4N3O/c22-17-6-7-18-15(13-28-19(18)12-17)8-10-27-20(29)26-9-2-4-14-3-1-5-16(11-14)21(23,24)25/h1,3,5-7,11-13,28H,8-10H2,(H2,26,27,29)
InChIKeyUPWGZMGZAPEXRL-UHFFFAOYSA-N
XLogP4.22
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 86874108
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]urea
CID 86880994
N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylpropanamide
CID 49408649
1-pentyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 78856359
(2R)-2-amino-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]propanamide
CID 119280010
2,6-difluoro-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]benzamide
CID 49408660
N-tert-butyl-2-[2-(6-fluoro-1H-indol-3-yl)ethylcarbamoylamino]benzamide
CID 86973089
(2S)-2-amino-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-methylpentanamide
CID 119706151
1-(2-fluorophenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553779
1-(4-hydroxy-2-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 111504380
(2S)-2-amino-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]butanamide;hydrochloride
CID 119280013
N-[2-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111887695

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
The IUPAC name of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea (CID 86874101) is 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea.
What is the SMILES notation for 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
The canonical SMILES for 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea is O=C(NCC#Cc1cccc(C(F)(F)F)c1)NCCc1c[nH]c2cc(F)ccc12.
What is the InChIKey of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
The InChIKey is UPWGZMGZAPEXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O/c22-17-6-7-18-15(13-28-19(18)12-17)8-10-27-20(29)26-9-2-4-14-3-1-5-16(11-14)21(23,24)25/h1,3,5-7,11-13,28H,8-10H2,(H2,26,27,29).
What are the key properties of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea has a molecular weight of 403.38 g/mol, XLogP of 4.22, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea is sourced from PubChem (CID 86874101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).