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

C21H21F2N3O — CID 170171586

IUPAC1-fluoro-3-(1-fluorocyclohexyl)-1-(1H-indol-3-yl)-3-phenylurea
SMILESO=C(N(F)c1c[nH]c2ccccc12)N(c1ccccc1)C1(F)CCCCC1
InChIInChI=1S/C21H21F2N3O/c22-21(13-7-2-8-14-21)25(16-9-3-1-4-10-16)20(27)26(23)19-15-24-18-12-6-5-11-17(18)19/h1,3-6,9-12,15,24H,2,7-8,13-14H2
InChIKeyZDRKCCBGMGDUNR-UHFFFAOYSA-N
MW369.42 g/mol
LogP6.12
Rot. Bonds3

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

1-fluoro-3-(1-fluorocyclohexyl)-1-(1H-indol-3-yl)-3-phenylurea (PubChem CID 170171586) has the molecular formula C21H21F2N3O and a molecular weight of 369.42 g/mol. Its IUPAC name is 1-fluoro-3-(1-fluorocyclohexyl)-1-(1H-indol-3-yl)-3-phenylurea.

Molecular Properties

Compound Name1-fluoro-3-(1-fluorocyclohexyl)-1-(1H-indol-3-yl)-3-phenylurea
PubChem CID170171586
Molecular FormulaC21H21F2N3O
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name1-fluoro-3-(1-fluorocyclohexyl)-1-(1H-indol-3-yl)-3-phenylurea
SMILESO=C(N(F)c1c[nH]c2ccccc12)N(c1ccccc1)C1(F)CCCCC1
InChIInChI=1S/C21H21F2N3O/c22-21(13-7-2-8-14-21)25(16-9-3-1-4-10-16)20(27)26(23)19-15-24-18-12-6-5-11-17(18)19/h1,3-6,9-12,15,24H,2,7-8,13-14H2
InChIKeyZDRKCCBGMGDUNR-UHFFFAOYSA-N
XLogP6.12
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.42
LogP ≤ 56.12
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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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-(1-fluorocyclohexyl)-1-(1H-indol-3-yl)-3-phenylurea?
The IUPAC name of 1-fluoro-3-(1-fluorocyclohexyl)-1-(1H-indol-3-yl)-3-phenylurea (CID 170171586) is 1-fluoro-3-(1-fluorocyclohexyl)-1-(1H-indol-3-yl)-3-phenylurea.
What is the SMILES notation for 1-fluoro-3-(1-fluorocyclohexyl)-1-(1H-indol-3-yl)-3-phenylurea?
The canonical SMILES for 1-fluoro-3-(1-fluorocyclohexyl)-1-(1H-indol-3-yl)-3-phenylurea is O=C(N(F)c1c[nH]c2ccccc12)N(c1ccccc1)C1(F)CCCCC1.
What is the InChIKey of 1-fluoro-3-(1-fluorocyclohexyl)-1-(1H-indol-3-yl)-3-phenylurea?
The InChIKey is ZDRKCCBGMGDUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O/c22-21(13-7-2-8-14-21)25(16-9-3-1-4-10-16)20(27)26(23)19-15-24-18-12-6-5-11-17(18)19/h1,3-6,9-12,15,24H,2,7-8,13-14H2.
What are the key properties of 1-fluoro-3-(1-fluorocyclohexyl)-1-(1H-indol-3-yl)-3-phenylurea?
1-fluoro-3-(1-fluorocyclohexyl)-1-(1H-indol-3-yl)-3-phenylurea has a molecular weight of 369.42 g/mol, XLogP of 6.12, 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-fluorocyclohexyl)-1-(1H-indol-3-yl)-3-phenylurea is sourced from PubChem (CID 170171586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).