4-(trifluoromethyl)spiro[1H-indole-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene]-2-one

C29H16F3NO2 — CID 14616685

IUPAC4-(trifluoromethyl)spiro[1H-indole-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene]-2-one
SMILESO=C1Nc2cccc(C(F)(F)F)c2C12c1ccc3ccccc3c1Oc1c2ccc2ccccc12
InChIInChI=1S/C29H16F3NO2/c30-29(31,32)20-10-5-11-23-24(20)28(27(34)33-23)21-14-12-16-6-1-3-8-18(16)25(21)35-26-19-9-4-2-7-17(19)13-15-22(26)28/h1-15H,(H,33,34)
InChIKeyITAJAZBMOZWRRC-UHFFFAOYSA-N
MW467.45 g/mol
LogP7.40
Rot. Bonds

About 4-(trifluoromethyl)spiro[1H-indole-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene]-2-one

4-(trifluoromethyl)spiro[1H-indole-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene]-2-one (PubChem CID 14616685) has the molecular formula C29H16F3NO2 and a molecular weight of 467.45 g/mol. Its IUPAC name is 4-(trifluoromethyl)spiro[1H-indole-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene]-2-one.

Molecular Properties

Compound Name4-(trifluoromethyl)spiro[1H-indole-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene]-2-one
PubChem CID14616685
Molecular FormulaC29H16F3NO2
Molecular Weight467.45 g/mol
Exact Mass467.11
IUPAC Name4-(trifluoromethyl)spiro[1H-indole-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene]-2-one
SMILESO=C1Nc2cccc(C(F)(F)F)c2C12c1ccc3ccccc3c1Oc1c2ccc2ccccc12
InChIInChI=1S/C29H16F3NO2/c30-29(31,32)20-10-5-11-23-24(20)28(27(34)33-23)21-14-12-16-6-1-3-8-18(16)25(21)35-26-19-9-4-2-7-17(19)13-15-22(26)28/h1-15H,(H,33,34)
InChIKeyITAJAZBMOZWRRC-UHFFFAOYSA-N
XLogP7.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.45
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(trifluoromethyl)spiro[1H-indole-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene]-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4'-(2-chlorophenyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]
CID 138568930
spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]
CID 126729461
(1R)-1-hydroxy-1-(trifluoromethyl)-3H-benzo[e]indol-2-one
CID 7689726
10-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]
CID 170035840
2'-(9,9'-spirobi[fluorene]-2-yl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]
CID 170034318
4-phenyl-N-[4-(4-phenylphenyl)phenyl]-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)aniline
CID 138568462
3-[7'-(3-aminophenyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-yl]aniline
CID 164946481
8-(trifluoromethyl)-1H-3,1-benzoxazine-2,4-dione
CID 12592798
1'-[(4-fluorophenyl)methyl]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,3'-indole]-2'-one
CID 5304851
1-chloro-5-(trifluoromethyl)naphthalene
CID 20538520
N-(9,9-diphenylfluoren-4-yl)-N-(9,9'-spirobi[fluorene]-4-yl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-amine
CID 135229820
5-phenyl-10-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenazine
CID 135229831

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)spiro[1H-indole-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene]-2-one?
The IUPAC name of 4-(trifluoromethyl)spiro[1H-indole-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene]-2-one (CID 14616685) is 4-(trifluoromethyl)spiro[1H-indole-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene]-2-one.
What is the SMILES notation for 4-(trifluoromethyl)spiro[1H-indole-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene]-2-one?
The canonical SMILES for 4-(trifluoromethyl)spiro[1H-indole-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene]-2-one is O=C1Nc2cccc(C(F)(F)F)c2C12c1ccc3ccccc3c1Oc1c2ccc2ccccc12.
What is the InChIKey of 4-(trifluoromethyl)spiro[1H-indole-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene]-2-one?
The InChIKey is ITAJAZBMOZWRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16F3NO2/c30-29(31,32)20-10-5-11-23-24(20)28(27(34)33-23)21-14-12-16-6-1-3-8-18(16)25(21)35-26-19-9-4-2-7-17(19)13-15-22(26)28/h1-15H,(H,33,34).
What are the key properties of 4-(trifluoromethyl)spiro[1H-indole-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene]-2-one?
4-(trifluoromethyl)spiro[1H-indole-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene]-2-one has a molecular weight of 467.45 g/mol, XLogP of 7.40, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)spiro[1H-indole-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene]-2-one is sourced from PubChem (CID 14616685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).