5-[(4-tert-butyl-2-chlorophenyl)-[6-(3,5-ditert-butylphenyl)-1H-indol-3-yl]methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C39H46ClN3O3 — CID 164809358

IUPAC5-[(4-tert-butyl-2-chlorophenyl)-[6-(3,5-ditert-butylphenyl)-1H-indol-3-yl]methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(C(c2ccc(C(C)(C)C)cc2Cl)c2c[nH]c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc23)C(=O)N(C)C1=O
InChIInChI=1S/C39H46ClN3O3/c1-37(2,3)24-13-15-28(30(40)20-24)32(33-34(44)42(10)36(46)43(11)35(33)45)29-21-41-31-18-22(12-14-27(29)31)23-16-25(38(4,5)6)19-26(17-23)39(7,8)9/h12-21,32-33,41H,1-11H3
InChIKeyRZWJIDARTFSNJQ-UHFFFAOYSA-N
MW640.27 g/mol
LogP9.18
Rot. Bonds4

About 5-[(4-tert-butyl-2-chlorophenyl)-[6-(3,5-ditert-butylphenyl)-1H-indol-3-yl]methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[(4-tert-butyl-2-chlorophenyl)-[6-(3,5-ditert-butylphenyl)-1H-indol-3-yl]methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 164809358) has the molecular formula C39H46ClN3O3 and a molecular weight of 640.27 g/mol. Its IUPAC name is 5-[(4-tert-butyl-2-chlorophenyl)-[6-(3,5-ditert-butylphenyl)-1H-indol-3-yl]methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(4-tert-butyl-2-chlorophenyl)-[6-(3,5-ditert-butylphenyl)-1H-indol-3-yl]methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID164809358
Molecular FormulaC39H46ClN3O3
Molecular Weight640.27 g/mol
Exact Mass639.32
IUPAC Name5-[(4-tert-butyl-2-chlorophenyl)-[6-(3,5-ditert-butylphenyl)-1H-indol-3-yl]methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(C(c2ccc(C(C)(C)C)cc2Cl)c2c[nH]c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc23)C(=O)N(C)C1=O
InChIInChI=1S/C39H46ClN3O3/c1-37(2,3)24-13-15-28(30(40)20-24)32(33-34(44)42(10)36(46)43(11)35(33)45)29-21-41-31-18-22(12-14-27(29)31)23-16-25(38(4,5)6)19-26(17-23)39(7,8)9/h12-21,32-33,41H,1-11H3
InChIKeyRZWJIDARTFSNJQ-UHFFFAOYSA-N
XLogP9.18
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.27
LogP ≤ 59.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butyl-2-chlorophenyl)-[6-(3,5-ditert-butylphenyl)-1H-indol-3-yl]methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(4-tert-butyl-2-chlorophenyl)-[6-(3,5-ditert-butylphenyl)-1H-indol-3-yl]methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 164809358) is 5-[(4-tert-butyl-2-chlorophenyl)-[6-(3,5-ditert-butylphenyl)-1H-indol-3-yl]methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(4-tert-butyl-2-chlorophenyl)-[6-(3,5-ditert-butylphenyl)-1H-indol-3-yl]methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(4-tert-butyl-2-chlorophenyl)-[6-(3,5-ditert-butylphenyl)-1H-indol-3-yl]methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CN1C(=O)C(C(c2ccc(C(C)(C)C)cc2Cl)c2c[nH]c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc23)C(=O)N(C)C1=O.
What is the InChIKey of 5-[(4-tert-butyl-2-chlorophenyl)-[6-(3,5-ditert-butylphenyl)-1H-indol-3-yl]methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is RZWJIDARTFSNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46ClN3O3/c1-37(2,3)24-13-15-28(30(40)20-24)32(33-34(44)42(10)36(46)43(11)35(33)45)29-21-41-31-18-22(12-14-27(29)31)23-16-25(38(4,5)6)19-26(17-23)39(7,8)9/h12-21,32-33,41H,1-11H3.
What are the key properties of 5-[(4-tert-butyl-2-chlorophenyl)-[6-(3,5-ditert-butylphenyl)-1H-indol-3-yl]methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[(4-tert-butyl-2-chlorophenyl)-[6-(3,5-ditert-butylphenyl)-1H-indol-3-yl]methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 640.27 g/mol, XLogP of 9.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butyl-2-chlorophenyl)-[6-(3,5-ditert-butylphenyl)-1H-indol-3-yl]methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 164809358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).