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

C30H25F4N3O3 — CID 90062985

IUPAC1-[2-[4-(3-fluorophenyl)-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(-c3cccc(F)c3)c21
InChIInChI=1S/C30H25F4N3O3/c1-29(2)17-37(27-25(38)15-14-22(26(27)29)18-6-5-7-19(31)16-18)24-9-4-3-8-23(24)36-28(39)35-20-10-12-21(13-11-20)40-30(32,33)34/h3-16,38H,17H2,1-2H3,(H2,35,36,39)
InChIKeyKVIOQXBUMMLWNP-UHFFFAOYSA-N
MW551.54 g/mol
LogP8.17
Rot. Bonds5

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

1-[2-[4-(3-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 90062985) has the molecular formula C30H25F4N3O3 and a molecular weight of 551.54 g/mol. Its IUPAC name is 1-[2-[4-(3-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-[4-(3-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID90062985
Molecular FormulaC30H25F4N3O3
Molecular Weight551.54 g/mol
Exact Mass551.18
IUPAC Name1-[2-[4-(3-fluorophenyl)-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(-c3cccc(F)c3)c21
InChIInChI=1S/C30H25F4N3O3/c1-29(2)17-37(27-25(38)15-14-22(26(27)29)18-6-5-7-19(31)16-18)24-9-4-3-8-23(24)36-28(39)35-20-10-12-21(13-11-20)40-30(32,33)34/h3-16,38H,17H2,1-2H3,(H2,35,36,39)
InChIKeyKVIOQXBUMMLWNP-UHFFFAOYSA-N
XLogP8.17
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.54
LogP ≤ 58.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-[4-(3-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 90062985) is 1-[2-[4-(3-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-[4-(3-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-[4-(3-fluorophenyl)-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(-c3cccc(F)c3)c21.
What is the InChIKey of 1-[2-[4-(3-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is KVIOQXBUMMLWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F4N3O3/c1-29(2)17-37(27-25(38)15-14-22(26(27)29)18-6-5-7-19(31)16-18)24-9-4-3-8-23(24)36-28(39)35-20-10-12-21(13-11-20)40-30(32,33)34/h3-16,38H,17H2,1-2H3,(H2,35,36,39).
What are the key properties of 1-[2-[4-(3-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-[4-(3-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 551.54 g/mol, XLogP of 8.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 90062985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).