3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one

C38H51N3O3 — CID 171344286

IUPAC3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one
SMILESCN(C)CCN1C(=O)C(c2cc(C(C)(C)C)ccc2O)(c2cc(C(C)(C)C)ccc2OCCN2CCCC2)c2ccccc21
InChIInChI=1S/C38H51N3O3/c1-36(2,3)27-15-17-33(42)30(25-27)38(29-13-9-10-14-32(29)41(35(38)43)22-21-39(7)8)31-26-28(37(4,5)6)16-18-34(31)44-24-23-40-19-11-12-20-40/h9-10,13-18,25-26,42H,11-12,19-24H2,1-8H3
InChIKeyCMQJZZDKWJAYBA-UHFFFAOYSA-N
MW597.84 g/mol
LogP6.70
Rot. Bonds9

About 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one

3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one (PubChem CID 171344286) has the molecular formula C38H51N3O3 and a molecular weight of 597.84 g/mol. Its IUPAC name is 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one.

Molecular Properties

Compound Name3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one
PubChem CID171344286
Molecular FormulaC38H51N3O3
Molecular Weight597.84 g/mol
Exact Mass597.39
IUPAC Name3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one
SMILESCN(C)CCN1C(=O)C(c2cc(C(C)(C)C)ccc2O)(c2cc(C(C)(C)C)ccc2OCCN2CCCC2)c2ccccc21
InChIInChI=1S/C38H51N3O3/c1-36(2,3)27-15-17-33(42)30(25-27)38(29-13-9-10-14-32(29)41(35(38)43)22-21-39(7)8)31-26-28(37(4,5)6)16-18-34(31)44-24-23-40-19-11-12-20-40/h9-10,13-18,25-26,42H,11-12,19-24H2,1-8H3
InChIKeyCMQJZZDKWJAYBA-UHFFFAOYSA-N
XLogP6.70
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.84
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one?
The IUPAC name of 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one (CID 171344286) is 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one.
What is the SMILES notation for 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one?
The canonical SMILES for 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one is CN(C)CCN1C(=O)C(c2cc(C(C)(C)C)ccc2O)(c2cc(C(C)(C)C)ccc2OCCN2CCCC2)c2ccccc21.
What is the InChIKey of 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one?
The InChIKey is CMQJZZDKWJAYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N3O3/c1-36(2,3)27-15-17-33(42)30(25-27)38(29-13-9-10-14-32(29)41(35(38)43)22-21-39(7)8)31-26-28(37(4,5)6)16-18-34(31)44-24-23-40-19-11-12-20-40/h9-10,13-18,25-26,42H,11-12,19-24H2,1-8H3.
What are the key properties of 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one?
3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one has a molecular weight of 597.84 g/mol, XLogP of 6.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one is sourced from PubChem (CID 171344286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).