1-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

About 1-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 90062960) has the molecular formula C30H23F7N4O3 and a molecular weight of 620.53 g/mol. Its IUPAC name is 1-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name	1-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID	90062960
Molecular Formula	C30H23F7N4O3
Molecular Weight	620.53 g/mol
Exact Mass	620.17
IUPAC Name	1-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILES	CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)cc(F)c(-c3ccc(C(F)(F)F)nc3)c21
InChI	InChI=1S/C30H23F7N4O3/c1-28(2)15-41(26-22(42)13-19(31)24(25(26)28)16-7-12-23(38-14-16)29(32,33)34)21-6-4-3-5-20(21)40-27(43)39-17-8-10-18(11-9-17)44-30(35,36)37/h3-14,42H,15H2,1-2H3,(H2,39,40,43)
InChIKey	IADJPQJCZWGCOW-UHFFFAOYSA-N
XLogP	8.58
TPSA	86.72 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.53
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The IUPAC name of 1-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 90062960) is 1-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

What is the SMILES notation for 1-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The canonical SMILES for 1-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)cc(F)c(-c3ccc(C(F)(F)F)nc3)c21.

What is the InChIKey of 1-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The InChIKey is IADJPQJCZWGCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F7N4O3/c1-28(2)15-41(26-22(42)13-19(31)24(25(26)28)16-7-12-23(38-14-16)29(32,33)34)21-6-4-3-5-20(21)40-27(43)39-17-8-10-18(11-9-17)44-30(35,36)37/h3-14,42H,15H2,1-2H3,(H2,39,40,43).

What are the key properties of 1-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?

1-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 620.53 g/mol, XLogP of 8.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 90062960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).