3,3-dimethyl-1-(4-phenylphenyl)indole-2,5,6-trione

C22H17NO3 — CID 132578956

IUPAC3,3-dimethyl-1-(4-phenylphenyl)indole-2,5,6-trione
SMILESCC1(C)C(=O)N(c2ccc(-c3ccccc3)cc2)C2=CC(=O)C(=O)C=C21
InChIInChI=1S/C22H17NO3/c1-22(2)17-12-19(24)20(25)13-18(17)23(21(22)26)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-13H,1-2H3
InChIKeyRZHOQPXVWBHRAS-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.69
Rot. Bonds2

About 3,3-dimethyl-1-(4-phenylphenyl)indole-2,5,6-trione

3,3-dimethyl-1-(4-phenylphenyl)indole-2,5,6-trione (PubChem CID 132578956) has the molecular formula C22H17NO3 and a molecular weight of 343.38 g/mol. Its IUPAC name is 3,3-dimethyl-1-(4-phenylphenyl)indole-2,5,6-trione.

Molecular Properties

Compound Name3,3-dimethyl-1-(4-phenylphenyl)indole-2,5,6-trione
PubChem CID132578956
Molecular FormulaC22H17NO3
Molecular Weight343.38 g/mol
Exact Mass343.12
IUPAC Name3,3-dimethyl-1-(4-phenylphenyl)indole-2,5,6-trione
SMILESCC1(C)C(=O)N(c2ccc(-c3ccccc3)cc2)C2=CC(=O)C(=O)C=C21
InChIInChI=1S/C22H17NO3/c1-22(2)17-12-19(24)20(25)13-18(17)23(21(22)26)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-13H,1-2H3
InChIKeyRZHOQPXVWBHRAS-UHFFFAOYSA-N
XLogP3.69
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

7-(4-methoxyphenyl)-3,3-dimethyl-1-phenylindole-2,5,6-trione
CID 139046877
1,5-diphenylpyrrole-2,3-dione
CID 10467233
(3aR,4R,7S,7aR)-4,7-dimethyl-2-(4-phenylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 7030838
2-[4-(9,9-dimethylacridin-10-yl)phenyl]-5-phenylisoindole-1,3-dione
CID 130395517
9,9-dimethyl-2,7-diphenyl-10-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]acridine
CID 168750142
6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2,12-bis(4-phenylphenyl)-2,12-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene
CID 146581550
1,3,3-trimethyl-5-phenylpyrrol-2-one
CID 132938819
10-[4-[4-[4-(9,9-dimethylacridin-10-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylacridine
CID 118528441
3-(9,9-dimethyl-10-phenylacridin-3-yl)-9,9-dimethyl-10-phenylacridine
CID 58489784
3-methyl-1-[4-[[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]-(4-phenylphenyl)methyl]phenyl]pyrrole-2,5-dione
CID 155460051
10-(4-methylphenyl)-3,7-diphenylphenoxazine
CID 58556205
1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]-(4-phenylphenyl)methyl]phenyl]pyrrole-2,5-dione
CID 155460089

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(4-phenylphenyl)indole-2,5,6-trione?
The IUPAC name of 3,3-dimethyl-1-(4-phenylphenyl)indole-2,5,6-trione (CID 132578956) is 3,3-dimethyl-1-(4-phenylphenyl)indole-2,5,6-trione.
What is the SMILES notation for 3,3-dimethyl-1-(4-phenylphenyl)indole-2,5,6-trione?
The canonical SMILES for 3,3-dimethyl-1-(4-phenylphenyl)indole-2,5,6-trione is CC1(C)C(=O)N(c2ccc(-c3ccccc3)cc2)C2=CC(=O)C(=O)C=C21.
What is the InChIKey of 3,3-dimethyl-1-(4-phenylphenyl)indole-2,5,6-trione?
The InChIKey is RZHOQPXVWBHRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3/c1-22(2)17-12-19(24)20(25)13-18(17)23(21(22)26)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-13H,1-2H3.
What are the key properties of 3,3-dimethyl-1-(4-phenylphenyl)indole-2,5,6-trione?
3,3-dimethyl-1-(4-phenylphenyl)indole-2,5,6-trione has a molecular weight of 343.38 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(4-phenylphenyl)indole-2,5,6-trione is sourced from PubChem (CID 132578956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).