1-fluoro-3-(1-fluorocyclobutyl)-1-(1H-indol-3-yl)-3-phenylurea

C19H17F2N3O — CID 170172097

IUPAC1-fluoro-3-(1-fluorocyclobutyl)-1-(1H-indol-3-yl)-3-phenylurea
SMILESO=C(N(F)c1c[nH]c2ccccc12)N(c1ccccc1)C1(F)CCC1
InChIInChI=1S/C19H17F2N3O/c20-19(11-6-12-19)23(14-7-2-1-3-8-14)18(25)24(21)17-13-22-16-10-5-4-9-15(16)17/h1-5,7-10,13,22H,6,11-12H2
InChIKeyKTGFTHMAMYBUMF-UHFFFAOYSA-N
MW341.36 g/mol
LogP5.34
Rot. Bonds3

About 1-fluoro-3-(1-fluorocyclobutyl)-1-(1H-indol-3-yl)-3-phenylurea

1-fluoro-3-(1-fluorocyclobutyl)-1-(1H-indol-3-yl)-3-phenylurea (PubChem CID 170172097) has the molecular formula C19H17F2N3O and a molecular weight of 341.36 g/mol. Its IUPAC name is 1-fluoro-3-(1-fluorocyclobutyl)-1-(1H-indol-3-yl)-3-phenylurea.

Molecular Properties

Compound Name1-fluoro-3-(1-fluorocyclobutyl)-1-(1H-indol-3-yl)-3-phenylurea
PubChem CID170172097
Molecular FormulaC19H17F2N3O
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name1-fluoro-3-(1-fluorocyclobutyl)-1-(1H-indol-3-yl)-3-phenylurea
SMILESO=C(N(F)c1c[nH]c2ccccc12)N(c1ccccc1)C1(F)CCC1
InChIInChI=1S/C19H17F2N3O/c20-19(11-6-12-19)23(14-7-2-1-3-8-14)18(25)24(21)17-13-22-16-10-5-4-9-15(16)17/h1-5,7-10,13,22H,6,11-12H2
InChIKeyKTGFTHMAMYBUMF-UHFFFAOYSA-N
XLogP5.34
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.36
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

1-fluoro-3-(1-fluorocyclohexyl)-1-(1H-indol-3-yl)-3-phenylurea
CID 170171586
[1-[[1H-indol-3-yl(methyl)amino]methyl]cyclobutyl]methanol
CID 115246838
1,1-bis(1H-indol-3-yl)urea
CID 57486091
3-[1H-indol-3-yl(methyl)amino]-3-methylbutanoic acid
CID 117042352
(2S)-2-(1H-indol-3-yl)pyrrolidine-2-carboxylic acid
CID 67713185
N-(1H-indol-3-yl)-N-methylpiperidine-2-carboxamide
CID 115159733
2-(ethylamino)-N-(1H-indol-3-yl)-N-methylacetamide
CID 115157790
N-(1H-indol-3-yl)-N-sulfanylformamide
CID 174315723
N-[1-(hydroxymethyl)cyclobutyl]-1H-indole-3-carboxamide
CID 115878291
(E)-3-[N-(1H-indol-3-yl)anilino]-2-methoxycarbonylprop-2-enoic acid
CID 102262075
N-[[1-(dimethylamino)cyclobutyl]methyl]-N-methyl-1H-indole-3-carboxamide
CID 105420068
4-[formyl(1H-indol-3-yl)amino]oxy-4-oxobutanoic acid
CID 174841220

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-(1-fluorocyclobutyl)-1-(1H-indol-3-yl)-3-phenylurea?
The IUPAC name of 1-fluoro-3-(1-fluorocyclobutyl)-1-(1H-indol-3-yl)-3-phenylurea (CID 170172097) is 1-fluoro-3-(1-fluorocyclobutyl)-1-(1H-indol-3-yl)-3-phenylurea.
What is the SMILES notation for 1-fluoro-3-(1-fluorocyclobutyl)-1-(1H-indol-3-yl)-3-phenylurea?
The canonical SMILES for 1-fluoro-3-(1-fluorocyclobutyl)-1-(1H-indol-3-yl)-3-phenylurea is O=C(N(F)c1c[nH]c2ccccc12)N(c1ccccc1)C1(F)CCC1.
What is the InChIKey of 1-fluoro-3-(1-fluorocyclobutyl)-1-(1H-indol-3-yl)-3-phenylurea?
The InChIKey is KTGFTHMAMYBUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O/c20-19(11-6-12-19)23(14-7-2-1-3-8-14)18(25)24(21)17-13-22-16-10-5-4-9-15(16)17/h1-5,7-10,13,22H,6,11-12H2.
What are the key properties of 1-fluoro-3-(1-fluorocyclobutyl)-1-(1H-indol-3-yl)-3-phenylurea?
1-fluoro-3-(1-fluorocyclobutyl)-1-(1H-indol-3-yl)-3-phenylurea has a molecular weight of 341.36 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-(1-fluorocyclobutyl)-1-(1H-indol-3-yl)-3-phenylurea is sourced from PubChem (CID 170172097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).