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

C45H64N4O2 — CID 121289617

IUPAC3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[5-tert-butyl-2-(3-pyrrolidin-1-ylpropyl)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one
SMILESCN(C)CCN1C(=O)C(c2cc(C(C)(C)C)ccc2CCCN2CCCC2)(c2cc(C(C)(C)C)ccc2OCCN2CCCC2)c2ccccc21
InChIInChI=1S/C45H64N4O2/c1-43(2,3)35-20-19-34(16-15-27-47-23-11-12-24-47)38(32-35)45(37-17-9-10-18-40(37)49(42(45)50)29-28-46(7)8)39-33-36(44(4,5)6)21-22-41(39)51-31-30-48-25-13-14-26-48/h9-10,17-22,32-33H,11-16,23-31H2,1-8H3
InChIKeyBZAXKMQSNQQJAY-UHFFFAOYSA-N
MW693.03 g/mol
LogP8.03
Rot. Bonds13

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

3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[5-tert-butyl-2-(3-pyrrolidin-1-ylpropyl)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one (PubChem CID 121289617) has the molecular formula C45H64N4O2 and a molecular weight of 693.03 g/mol. Its IUPAC name is 3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[5-tert-butyl-2-(3-pyrrolidin-1-ylpropyl)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one.

Molecular Properties

Compound Name3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[5-tert-butyl-2-(3-pyrrolidin-1-ylpropyl)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one
PubChem CID121289617
Molecular FormulaC45H64N4O2
Molecular Weight693.03 g/mol
Exact Mass692.50
IUPAC Name3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[5-tert-butyl-2-(3-pyrrolidin-1-ylpropyl)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one
SMILESCN(C)CCN1C(=O)C(c2cc(C(C)(C)C)ccc2CCCN2CCCC2)(c2cc(C(C)(C)C)ccc2OCCN2CCCC2)c2ccccc21
InChIInChI=1S/C45H64N4O2/c1-43(2,3)35-20-19-34(16-15-27-47-23-11-12-24-47)38(32-35)45(37-17-9-10-18-40(37)49(42(45)50)29-28-46(7)8)39-33-36(44(4,5)6)21-22-41(39)51-31-30-48-25-13-14-26-48/h9-10,17-22,32-33H,11-16,23-31H2,1-8H3
InChIKeyBZAXKMQSNQQJAY-UHFFFAOYSA-N
XLogP8.03
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.03
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[5-tert-butyl-2-(3-pyrrolidin-1-ylpropyl)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one?
The IUPAC name of 3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[5-tert-butyl-2-(3-pyrrolidin-1-ylpropyl)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one (CID 121289617) is 3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[5-tert-butyl-2-(3-pyrrolidin-1-ylpropyl)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one.
What is the SMILES notation for 3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[5-tert-butyl-2-(3-pyrrolidin-1-ylpropyl)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one?
The canonical SMILES for 3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[5-tert-butyl-2-(3-pyrrolidin-1-ylpropyl)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one is CN(C)CCN1C(=O)C(c2cc(C(C)(C)C)ccc2CCCN2CCCC2)(c2cc(C(C)(C)C)ccc2OCCN2CCCC2)c2ccccc21.
What is the InChIKey of 3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[5-tert-butyl-2-(3-pyrrolidin-1-ylpropyl)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one?
The InChIKey is BZAXKMQSNQQJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H64N4O2/c1-43(2,3)35-20-19-34(16-15-27-47-23-11-12-24-47)38(32-35)45(37-17-9-10-18-40(37)49(42(45)50)29-28-46(7)8)39-33-36(44(4,5)6)21-22-41(39)51-31-30-48-25-13-14-26-48/h9-10,17-22,32-33H,11-16,23-31H2,1-8H3.
What are the key properties of 3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[5-tert-butyl-2-(3-pyrrolidin-1-ylpropyl)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one?
3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[5-tert-butyl-2-(3-pyrrolidin-1-ylpropyl)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one has a molecular weight of 693.03 g/mol, XLogP of 8.03, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[5-tert-butyl-2-(3-pyrrolidin-1-ylpropyl)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one is sourced from PubChem (CID 121289617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).