1-[2-(4-chloro-3,3-diethyl-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C26H25ClF3N3O2 — CID 90062909

IUPAC1-[2-(4-chloro-3,3-diethyl-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCC1(CC)CN(c2ccccc2NC(=O)Nc2ccc(C(F)(F)F)cc2)c2c(O)ccc(Cl)c21
InChIInChI=1S/C26H25ClF3N3O2/c1-3-25(4-2)15-33(23-21(34)14-13-18(27)22(23)25)20-8-6-5-7-19(20)32-24(35)31-17-11-9-16(10-12-17)26(28,29)30/h5-14,34H,3-4,15H2,1-2H3,(H2,31,32,35)
InChIKeyYKRCAKOSRJVQTD-UHFFFAOYSA-N
MW503.95 g/mol
LogP7.92
Rot. Bonds5

About 1-[2-(4-chloro-3,3-diethyl-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[2-(4-chloro-3,3-diethyl-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 90062909) has the molecular formula C26H25ClF3N3O2 and a molecular weight of 503.95 g/mol. Its IUPAC name is 1-[2-(4-chloro-3,3-diethyl-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(4-chloro-3,3-diethyl-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID90062909
Molecular FormulaC26H25ClF3N3O2
Molecular Weight503.95 g/mol
Exact Mass503.16
IUPAC Name1-[2-(4-chloro-3,3-diethyl-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCC1(CC)CN(c2ccccc2NC(=O)Nc2ccc(C(F)(F)F)cc2)c2c(O)ccc(Cl)c21
InChIInChI=1S/C26H25ClF3N3O2/c1-3-25(4-2)15-33(23-21(34)14-13-18(27)22(23)25)20-8-6-5-7-19(20)32-24(35)31-17-11-9-16(10-12-17)26(28,29)30/h5-14,34H,3-4,15H2,1-2H3,(H2,31,32,35)
InChIKeyYKRCAKOSRJVQTD-UHFFFAOYSA-N
XLogP7.92
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.95
LogP ≤ 57.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-3,3-diethyl-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(4-chloro-3,3-diethyl-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 90062909) is 1-[2-(4-chloro-3,3-diethyl-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(4-chloro-3,3-diethyl-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(4-chloro-3,3-diethyl-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is CCC1(CC)CN(c2ccccc2NC(=O)Nc2ccc(C(F)(F)F)cc2)c2c(O)ccc(Cl)c21.
What is the InChIKey of 1-[2-(4-chloro-3,3-diethyl-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is YKRCAKOSRJVQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N3O2/c1-3-25(4-2)15-33(23-21(34)14-13-18(27)22(23)25)20-8-6-5-7-19(20)32-24(35)31-17-11-9-16(10-12-17)26(28,29)30/h5-14,34H,3-4,15H2,1-2H3,(H2,31,32,35).
What are the key properties of 1-[2-(4-chloro-3,3-diethyl-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[2-(4-chloro-3,3-diethyl-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 503.95 g/mol, XLogP of 7.92, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-3,3-diethyl-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90062909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).