1-[4-[2,3-dioxo-7-(trifluoromethyl)indol-1-yl]butyl]-7-(trifluoromethyl)indole-2,3-dione

C22H14F6N2O4 — CID 169008038

IUPAC1-[4-[2,3-dioxo-7-(trifluoromethyl)indol-1-yl]butyl]-7-(trifluoromethyl)indole-2,3-dione
SMILESO=C1C(=O)N(CCCCN2C(=O)C(=O)c3cccc(C(F)(F)F)c32)c2c1cccc2C(F)(F)F
InChIInChI=1S/C22H14F6N2O4/c23-21(24,25)13-7-3-5-11-15(13)29(19(33)17(11)31)9-1-2-10-30-16-12(18(32)20(30)34)6-4-8-14(16)22(26,27)28/h3-8H,1-2,9-10H2
InChIKeyVOUYXANSQRWCRD-UHFFFAOYSA-N
MW484.35 g/mol
LogP4.26
Rot. Bonds5

About 1-[4-[2,3-dioxo-7-(trifluoromethyl)indol-1-yl]butyl]-7-(trifluoromethyl)indole-2,3-dione

1-[4-[2,3-dioxo-7-(trifluoromethyl)indol-1-yl]butyl]-7-(trifluoromethyl)indole-2,3-dione (PubChem CID 169008038) has the molecular formula C22H14F6N2O4 and a molecular weight of 484.35 g/mol. Its IUPAC name is 1-[4-[2,3-dioxo-7-(trifluoromethyl)indol-1-yl]butyl]-7-(trifluoromethyl)indole-2,3-dione.

Molecular Properties

Compound Name1-[4-[2,3-dioxo-7-(trifluoromethyl)indol-1-yl]butyl]-7-(trifluoromethyl)indole-2,3-dione
PubChem CID169008038
Molecular FormulaC22H14F6N2O4
Molecular Weight484.35 g/mol
Exact Mass484.09
IUPAC Name1-[4-[2,3-dioxo-7-(trifluoromethyl)indol-1-yl]butyl]-7-(trifluoromethyl)indole-2,3-dione
SMILESO=C1C(=O)N(CCCCN2C(=O)C(=O)c3cccc(C(F)(F)F)c32)c2c1cccc2C(F)(F)F
InChIInChI=1S/C22H14F6N2O4/c23-21(24,25)13-7-3-5-11-15(13)29(19(33)17(11)31)9-1-2-10-30-16-12(18(32)20(30)34)6-4-8-14(16)22(26,27)28/h3-8H,1-2,9-10H2
InChIKeyVOUYXANSQRWCRD-UHFFFAOYSA-N
XLogP4.26
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.35
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-[4-[2,3-dioxo-7-(trifluoromethyl)indol-1-yl]butyl]-7-(trifluoromethyl)indole-2,3-dione with MolForge

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Related Compounds

1-[(3-methylphenyl)methyl]-7-(trifluoromethyl)indole-2,3-dione
CID 129218535
7-bromo-1-pentylindole-2,3-dione
CID 61356330
7-chloro-1-(5-chloropentyl)indole-2,3-dione
CID 61355973
7-bromo-1-(5-hydroxypentyl)indole-2,3-dione
CID 62226920
1-(6-hydroxyhexyl)-7-methylindole-2,3-dione
CID 107704083
7-chloro-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione
CID 61490579
1-(2-aminoethyl)-7-fluoroindole-2,3-dione
CID 84621035
4-(7-methyl-2,3-dioxoindol-1-yl)butanoic acid
CID 61147180
4-(7-chloro-2,3-dioxoindol-1-yl)butanoic acid
CID 61355822
7-fluoro-1-[2-(trifluoromethylsulfanyl)ethyl]indole-2,3-dione
CID 116616336
1-nonyl-7-phenylindole-2,3-dione
CID 508422
1-(3-aminopropyl)-7-methylindole-2,3-dione
CID 84622799

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,3-dioxo-7-(trifluoromethyl)indol-1-yl]butyl]-7-(trifluoromethyl)indole-2,3-dione?
The IUPAC name of 1-[4-[2,3-dioxo-7-(trifluoromethyl)indol-1-yl]butyl]-7-(trifluoromethyl)indole-2,3-dione (CID 169008038) is 1-[4-[2,3-dioxo-7-(trifluoromethyl)indol-1-yl]butyl]-7-(trifluoromethyl)indole-2,3-dione.
What is the SMILES notation for 1-[4-[2,3-dioxo-7-(trifluoromethyl)indol-1-yl]butyl]-7-(trifluoromethyl)indole-2,3-dione?
The canonical SMILES for 1-[4-[2,3-dioxo-7-(trifluoromethyl)indol-1-yl]butyl]-7-(trifluoromethyl)indole-2,3-dione is O=C1C(=O)N(CCCCN2C(=O)C(=O)c3cccc(C(F)(F)F)c32)c2c1cccc2C(F)(F)F.
What is the InChIKey of 1-[4-[2,3-dioxo-7-(trifluoromethyl)indol-1-yl]butyl]-7-(trifluoromethyl)indole-2,3-dione?
The InChIKey is VOUYXANSQRWCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F6N2O4/c23-21(24,25)13-7-3-5-11-15(13)29(19(33)17(11)31)9-1-2-10-30-16-12(18(32)20(30)34)6-4-8-14(16)22(26,27)28/h3-8H,1-2,9-10H2.
What are the key properties of 1-[4-[2,3-dioxo-7-(trifluoromethyl)indol-1-yl]butyl]-7-(trifluoromethyl)indole-2,3-dione?
1-[4-[2,3-dioxo-7-(trifluoromethyl)indol-1-yl]butyl]-7-(trifluoromethyl)indole-2,3-dione has a molecular weight of 484.35 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,3-dioxo-7-(trifluoromethyl)indol-1-yl]butyl]-7-(trifluoromethyl)indole-2,3-dione is sourced from PubChem (CID 169008038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).