3,3-bis[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(2-pyrrolidin-1-ylethyl)indol-2-one

C46H64N4O3 — CID 90089279

IUPAC3,3-bis[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(2-pyrrolidin-1-ylethyl)indol-2-one
SMILESCC(C)(C)c1ccc(OCCN2CCCC2)c(C2(c3cc(C(C)(C)C)ccc3OCCN3CCCC3)C(=O)N(CCN3CCCC3)c3ccccc32)c1
InChIInChI=1S/C46H64N4O3/c1-44(2,3)35-17-19-41(52-31-29-48-23-11-12-24-48)38(33-35)46(37-15-7-8-16-40(37)50(43(46)51)28-27-47-21-9-10-22-47)39-34-36(45(4,5)6)18-20-42(39)53-32-30-49-25-13-14-26-49/h7-8,15-20,33-34H,9-14,21-32H2,1-6H3
InChIKeyTZJQIEKDGMOOHN-UHFFFAOYSA-N
MW721.04 g/mol
LogP8.01
Rot. Bonds13

About 3,3-bis[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(2-pyrrolidin-1-ylethyl)indol-2-one

3,3-bis[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(2-pyrrolidin-1-ylethyl)indol-2-one (PubChem CID 90089279) has the molecular formula C46H64N4O3 and a molecular weight of 721.04 g/mol. Its IUPAC name is 3,3-bis[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(2-pyrrolidin-1-ylethyl)indol-2-one.

Molecular Properties

Compound Name3,3-bis[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(2-pyrrolidin-1-ylethyl)indol-2-one
PubChem CID90089279
Molecular FormulaC46H64N4O3
Molecular Weight721.04 g/mol
Exact Mass720.50
IUPAC Name3,3-bis[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(2-pyrrolidin-1-ylethyl)indol-2-one
SMILESCC(C)(C)c1ccc(OCCN2CCCC2)c(C2(c3cc(C(C)(C)C)ccc3OCCN3CCCC3)C(=O)N(CCN3CCCC3)c3ccccc32)c1
InChIInChI=1S/C46H64N4O3/c1-44(2,3)35-17-19-41(52-31-29-48-23-11-12-24-48)38(33-35)46(37-15-7-8-16-40(37)50(43(46)51)28-27-47-21-9-10-22-47)39-34-36(45(4,5)6)18-20-42(39)53-32-30-49-25-13-14-26-49/h7-8,15-20,33-34H,9-14,21-32H2,1-6H3
InChIKeyTZJQIEKDGMOOHN-UHFFFAOYSA-N
XLogP8.01
TPSA48.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.04
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-tert-butyl-2-(2-piperazin-1-ylethoxy)phenyl]-3-phenyl-1H-indol-2-one
CID 73349487
3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-5-iodo-3-(4-methoxyphenyl)-1H-indol-2-one
CID 73346440
3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-[4-(dimethylamino)phenyl]-6,7-difluoro-1H-indol-2-one
CID 73346442
3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-phenyl-1H-indol-2-one
CID 73352517
3-(5-(tert-Butyl)-2-(2-morpholinoethoxy)phenyl)-3-(4-methoxyphenyl)indolin-2-one
CID 73353996
3-(5-(tert-Butyl)-2-(2-morpholinoethoxy)phenyl)-3-(4-(dimethylamino)phenyl)indolin-2-one
CID 73355529
3-[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-3-phenyl-1H-indol-2-one
CID 73355530
3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-(3-fluoro-4-methoxyphenyl)-1H-indol-2-one
CID 73357075
6-methoxy-1'-(tetrahydro-2H-pyran-2-ylmethyl)spiro[1-benzofuran-3,3'-indol]-2'(1'H)-one
CID 59352665
6-methoxy-1'-[(2R)-tetrahydrofuran-2-ylmethyl]spiro[1-benzofuran-3,3'-indol]-2'(1'H)-one
CID 59352762
3,3-Bis[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one
CID 73425566
3,3-bis[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1H-indol-2-one
CID 90089268

Frequently Asked Questions

What is the IUPAC name of 3,3-bis[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(2-pyrrolidin-1-ylethyl)indol-2-one?
The IUPAC name of 3,3-bis[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(2-pyrrolidin-1-ylethyl)indol-2-one (CID 90089279) is 3,3-bis[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(2-pyrrolidin-1-ylethyl)indol-2-one.
What is the SMILES notation for 3,3-bis[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(2-pyrrolidin-1-ylethyl)indol-2-one?
The canonical SMILES for 3,3-bis[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(2-pyrrolidin-1-ylethyl)indol-2-one is CC(C)(C)c1ccc(OCCN2CCCC2)c(C2(c3cc(C(C)(C)C)ccc3OCCN3CCCC3)C(=O)N(CCN3CCCC3)c3ccccc32)c1.
What is the InChIKey of 3,3-bis[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(2-pyrrolidin-1-ylethyl)indol-2-one?
The InChIKey is TZJQIEKDGMOOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64N4O3/c1-44(2,3)35-17-19-41(52-31-29-48-23-11-12-24-48)38(33-35)46(37-15-7-8-16-40(37)50(43(46)51)28-27-47-21-9-10-22-47)39-34-36(45(4,5)6)18-20-42(39)53-32-30-49-25-13-14-26-49/h7-8,15-20,33-34H,9-14,21-32H2,1-6H3.
What are the key properties of 3,3-bis[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(2-pyrrolidin-1-ylethyl)indol-2-one?
3,3-bis[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(2-pyrrolidin-1-ylethyl)indol-2-one has a molecular weight of 721.04 g/mol, XLogP of 8.01, 13 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-pyrrolidin-1-ylethoxy)phenyl]-1-(2-pyrrolidin-1-ylethyl)indol-2-one is sourced from PubChem (CID 90089279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).