1-[[3,5-bis[(2,3-dioxoindol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]indole-2,3-dione

C39H33N3O6 — CID 139203556

IUPAC1-[[3,5-bis[(2,3-dioxoindol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]indole-2,3-dione
SMILESCCc1c(CN2C(=O)C(=O)c3ccccc32)c(CC)c(CN2C(=O)C(=O)c3ccccc32)c(CC)c1CN1C(=O)C(=O)c2ccccc21
InChIInChI=1S/C39H33N3O6/c1-4-22-28(19-40-31-16-10-7-13-25(31)34(43)37(40)46)23(5-2)30(21-42-33-18-12-9-15-27(33)36(45)39(42)48)24(6-3)29(22)20-41-32-17-11-8-14-26(32)35(44)38(41)47/h7-18H,4-6,19-21H2,1-3H3
InChIKeyRDEYBXNBBADTGC-UHFFFAOYSA-N
MW639.71 g/mol
LogP5.56
Rot. Bonds9

About 1-[[3,5-bis[(2,3-dioxoindol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]indole-2,3-dione

1-[[3,5-bis[(2,3-dioxoindol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]indole-2,3-dione (PubChem CID 139203556) has the molecular formula C39H33N3O6 and a molecular weight of 639.71 g/mol. Its IUPAC name is 1-[[3,5-bis[(2,3-dioxoindol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[[3,5-bis[(2,3-dioxoindol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]indole-2,3-dione
PubChem CID139203556
Molecular FormulaC39H33N3O6
Molecular Weight639.71 g/mol
Exact Mass639.24
IUPAC Name1-[[3,5-bis[(2,3-dioxoindol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]indole-2,3-dione
SMILESCCc1c(CN2C(=O)C(=O)c3ccccc32)c(CC)c(CN2C(=O)C(=O)c3ccccc32)c(CC)c1CN1C(=O)C(=O)c2ccccc21
InChIInChI=1S/C39H33N3O6/c1-4-22-28(19-40-31-16-10-7-13-25(31)34(43)37(40)46)23(5-2)30(21-42-33-18-12-9-15-27(33)36(45)39(42)48)24(6-3)29(22)20-41-32-17-11-8-14-26(32)35(44)38(41)47/h7-18H,4-6,19-21H2,1-3H3
InChIKeyRDEYBXNBBADTGC-UHFFFAOYSA-N
XLogP5.56
TPSA112.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.71
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[3,5-bis[(2,3-dioxoindol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]indole-2,3-dione with MolForge

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Related Compounds

2-[(2,3-dioxoindol-1-yl)methyl]benzoic acid
CID 43415538
1-(2-propoxyethyl)indole-2,3-dione
CID 106453634
2-[(2,3-dioxoindol-1-yl)methyl]benzonitrile
CID 2205069
1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indole-2,3-dione
CID 112747255
1-[[3-chloro-4-[(2,3-dioxoindol-1-yl)methyl]phenyl]methyl]indole-2,3-dione
CID 3745546
1-[(3,4,5-trifluorophenyl)methyl]indole-2,3-dione
CID 129218578
1-[[4-(difluoromethoxy)phenyl]methyl]indole-2,3-dione
CID 171797054
1-[(4-methoxyanilino)methyl]indole-2,3-dione
CID 21204155
1-(quinolin-8-ylmethyl)indole-2,3-dione
CID 3008305
1-[[4-[(2,3-dioxoindol-1-yl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione
CID 7024887
2-(2,3-dioxoindol-1-yl)acetonitrile
CID 19772327
1-(3-methoxy-2-oxopropyl)indole-2,3-dione
CID 107507634

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis[(2,3-dioxoindol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]indole-2,3-dione?
The IUPAC name of 1-[[3,5-bis[(2,3-dioxoindol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]indole-2,3-dione (CID 139203556) is 1-[[3,5-bis[(2,3-dioxoindol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]indole-2,3-dione.
What is the SMILES notation for 1-[[3,5-bis[(2,3-dioxoindol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]indole-2,3-dione?
The canonical SMILES for 1-[[3,5-bis[(2,3-dioxoindol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]indole-2,3-dione is CCc1c(CN2C(=O)C(=O)c3ccccc32)c(CC)c(CN2C(=O)C(=O)c3ccccc32)c(CC)c1CN1C(=O)C(=O)c2ccccc21.
What is the InChIKey of 1-[[3,5-bis[(2,3-dioxoindol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]indole-2,3-dione?
The InChIKey is RDEYBXNBBADTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N3O6/c1-4-22-28(19-40-31-16-10-7-13-25(31)34(43)37(40)46)23(5-2)30(21-42-33-18-12-9-15-27(33)36(45)39(42)48)24(6-3)29(22)20-41-32-17-11-8-14-26(32)35(44)38(41)47/h7-18H,4-6,19-21H2,1-3H3.
What are the key properties of 1-[[3,5-bis[(2,3-dioxoindol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]indole-2,3-dione?
1-[[3,5-bis[(2,3-dioxoindol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]indole-2,3-dione has a molecular weight of 639.71 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis[(2,3-dioxoindol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]indole-2,3-dione is sourced from PubChem (CID 139203556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).