3,3-bis[5-tert-butyl-2-[2-(diethylamino)ethoxy]phenyl]-1-[2-(diethylamino)ethyl]indol-2-one

C46H70N4O3 — CID 90089301

IUPAC3,3-bis[5-tert-butyl-2-[2-(diethylamino)ethoxy]phenyl]-1-[2-(diethylamino)ethyl]indol-2-one
SMILESCCN(CC)CCOc1ccc(C(C)(C)C)cc1C1(c2cc(C(C)(C)C)ccc2OCCN(CC)CC)C(=O)N(CCN(CC)CC)c2ccccc21
InChIInChI=1S/C46H70N4O3/c1-13-47(14-2)27-28-50-40-22-20-19-21-37(40)46(43(50)51,38-33-35(44(7,8)9)23-25-41(38)52-31-29-48(15-3)16-4)39-34-36(45(10,11)12)24-26-42(39)53-32-30-49(17-5)18-6/h19-26,33-34H,13-18,27-32H2,1-12H3
InChIKeyWUOYWICEPPLZSJ-UHFFFAOYSA-N
MW727.09 g/mol
LogP8.75
Rot. Bonds19

About 3,3-bis[5-tert-butyl-2-[2-(diethylamino)ethoxy]phenyl]-1-[2-(diethylamino)ethyl]indol-2-one

3,3-bis[5-tert-butyl-2-[2-(diethylamino)ethoxy]phenyl]-1-[2-(diethylamino)ethyl]indol-2-one (PubChem CID 90089301) has the molecular formula C46H70N4O3 and a molecular weight of 727.09 g/mol. Its IUPAC name is 3,3-bis[5-tert-butyl-2-[2-(diethylamino)ethoxy]phenyl]-1-[2-(diethylamino)ethyl]indol-2-one.

Molecular Properties

Compound Name3,3-bis[5-tert-butyl-2-[2-(diethylamino)ethoxy]phenyl]-1-[2-(diethylamino)ethyl]indol-2-one
PubChem CID90089301
Molecular FormulaC46H70N4O3
Molecular Weight727.09 g/mol
Exact Mass726.54
IUPAC Name3,3-bis[5-tert-butyl-2-[2-(diethylamino)ethoxy]phenyl]-1-[2-(diethylamino)ethyl]indol-2-one
SMILESCCN(CC)CCOc1ccc(C(C)(C)C)cc1C1(c2cc(C(C)(C)C)ccc2OCCN(CC)CC)C(=O)N(CCN(CC)CC)c2ccccc21
InChIInChI=1S/C46H70N4O3/c1-13-47(14-2)27-28-50-40-22-20-19-21-37(40)46(43(50)51,38-33-35(44(7,8)9)23-25-41(38)52-31-29-48(15-3)16-4)39-34-36(45(10,11)12)24-26-42(39)53-32-30-49(17-5)18-6/h19-26,33-34H,13-18,27-32H2,1-12H3
InChIKeyWUOYWICEPPLZSJ-UHFFFAOYSA-N
XLogP8.75
TPSA48.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.09
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis[5-tert-butyl-2-[2-(diethylamino)ethoxy]phenyl]-1-[2-(diethylamino)ethyl]indol-2-one?
The IUPAC name of 3,3-bis[5-tert-butyl-2-[2-(diethylamino)ethoxy]phenyl]-1-[2-(diethylamino)ethyl]indol-2-one (CID 90089301) is 3,3-bis[5-tert-butyl-2-[2-(diethylamino)ethoxy]phenyl]-1-[2-(diethylamino)ethyl]indol-2-one.
What is the SMILES notation for 3,3-bis[5-tert-butyl-2-[2-(diethylamino)ethoxy]phenyl]-1-[2-(diethylamino)ethyl]indol-2-one?
The canonical SMILES for 3,3-bis[5-tert-butyl-2-[2-(diethylamino)ethoxy]phenyl]-1-[2-(diethylamino)ethyl]indol-2-one is CCN(CC)CCOc1ccc(C(C)(C)C)cc1C1(c2cc(C(C)(C)C)ccc2OCCN(CC)CC)C(=O)N(CCN(CC)CC)c2ccccc21.
What is the InChIKey of 3,3-bis[5-tert-butyl-2-[2-(diethylamino)ethoxy]phenyl]-1-[2-(diethylamino)ethyl]indol-2-one?
The InChIKey is WUOYWICEPPLZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H70N4O3/c1-13-47(14-2)27-28-50-40-22-20-19-21-37(40)46(43(50)51,38-33-35(44(7,8)9)23-25-41(38)52-31-29-48(15-3)16-4)39-34-36(45(10,11)12)24-26-42(39)53-32-30-49(17-5)18-6/h19-26,33-34H,13-18,27-32H2,1-12H3.
What are the key properties of 3,3-bis[5-tert-butyl-2-[2-(diethylamino)ethoxy]phenyl]-1-[2-(diethylamino)ethyl]indol-2-one?
3,3-bis[5-tert-butyl-2-[2-(diethylamino)ethoxy]phenyl]-1-[2-(diethylamino)ethyl]indol-2-one has a molecular weight of 727.09 g/mol, XLogP of 8.75, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[5-tert-butyl-2-[2-(diethylamino)ethoxy]phenyl]-1-[2-(diethylamino)ethyl]indol-2-one is sourced from PubChem (CID 90089301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).