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

C24H21ClF3N3O3 — CID 118365906

IUPAC1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)ccc(Cl)c21
InChIInChI=1S/C24H21ClF3N3O3/c1-23(2)13-31(21-19(32)12-11-16(25)20(21)23)18-6-4-3-5-17(18)30-22(33)29-14-7-9-15(10-8-14)34-24(26,27)28/h3-12,32H,13H2,1-2H3,(H2,29,30,33)
InChIKeyLCQWFWZJAYSFOF-UHFFFAOYSA-N
MW491.90 g/mol
LogP7.02
Rot. Bonds4

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

1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 118365906) has the molecular formula C24H21ClF3N3O3 and a molecular weight of 491.90 g/mol. Its IUPAC name is 1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID118365906
Molecular FormulaC24H21ClF3N3O3
Molecular Weight491.90 g/mol
Exact Mass491.12
IUPAC Name1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)ccc(Cl)c21
InChIInChI=1S/C24H21ClF3N3O3/c1-23(2)13-31(21-19(32)12-11-16(25)20(21)23)18-6-4-3-5-17(18)30-22(33)29-14-7-9-15(10-8-14)34-24(26,27)28/h3-12,32H,13H2,1-2H3,(H2,29,30,33)
InChIKeyLCQWFWZJAYSFOF-UHFFFAOYSA-N
XLogP7.02
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.90
LogP ≤ 57.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 118365906) is 1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)ccc(Cl)c21.
What is the InChIKey of 1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is LCQWFWZJAYSFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N3O3/c1-23(2)13-31(21-19(32)12-11-16(25)20(21)23)18-6-4-3-5-17(18)30-22(33)29-14-7-9-15(10-8-14)34-24(26,27)28/h3-12,32H,13H2,1-2H3,(H2,29,30,33).
What are the key properties of 1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 491.90 g/mol, XLogP of 7.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 118365906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).