1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea

C27H22F3N3O5 — CID 66642356

IUPAC1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea
SMILESCc1ccc(NC(=O)NCCN2C(=O)C3(COc4cc5c(cc43)OCO5)c3ccccc32)cc1C(F)(F)F
InChIInChI=1S/C27H22F3N3O5/c1-15-6-7-16(10-18(15)27(28,29)30)32-25(35)31-8-9-33-20-5-3-2-4-17(20)26(24(33)34)13-36-21-12-23-22(11-19(21)26)37-14-38-23/h2-7,10-12H,8-9,13-14H2,1H3,(H2,31,32,35)
InChIKeyDLEMDIHBIGJHLG-UHFFFAOYSA-N
MW525.48 g/mol
LogP4.59
Rot. Bonds4

About 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea

1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea (PubChem CID 66642356) has the molecular formula C27H22F3N3O5 and a molecular weight of 525.48 g/mol. Its IUPAC name is 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea.

Molecular Properties

Compound Name1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea
PubChem CID66642356
Molecular FormulaC27H22F3N3O5
Molecular Weight525.48 g/mol
Exact Mass525.15
IUPAC Name1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea
SMILESCc1ccc(NC(=O)NCCN2C(=O)C3(COc4cc5c(cc43)OCO5)c3ccccc32)cc1C(F)(F)F
InChIInChI=1S/C27H22F3N3O5/c1-15-6-7-16(10-18(15)27(28,29)30)32-25(35)31-8-9-33-20-5-3-2-4-17(20)26(24(33)34)13-36-21-12-23-22(11-19(21)26)37-14-38-23/h2-7,10-12H,8-9,13-14H2,1H3,(H2,31,32,35)
InChIKeyDLEMDIHBIGJHLG-UHFFFAOYSA-N
XLogP4.59
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.48
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea?
The IUPAC name of 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea (CID 66642356) is 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea.
What is the SMILES notation for 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea?
The canonical SMILES for 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea is Cc1ccc(NC(=O)NCCN2C(=O)C3(COc4cc5c(cc43)OCO5)c3ccccc32)cc1C(F)(F)F.
What is the InChIKey of 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea?
The InChIKey is DLEMDIHBIGJHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O5/c1-15-6-7-16(10-18(15)27(28,29)30)32-25(35)31-8-9-33-20-5-3-2-4-17(20)26(24(33)34)13-36-21-12-23-22(11-19(21)26)37-14-38-23/h2-7,10-12H,8-9,13-14H2,1H3,(H2,31,32,35).
What are the key properties of 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea?
1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea has a molecular weight of 525.48 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea is sourced from PubChem (CID 66642356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).