3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-2-one

C49H73N7O3 — CID 171350686

IUPAC3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-2-one
SMILESCN1CCN(CCOc2ccc(C(C)(C)C)cc2C2(c3cc(C(C)(C)C)ccc3OCCN3CCN(C)CC3)C(=O)N(CCN3CCN(C)CC3)c3ccccc32)CC1
InChIInChI=1S/C49H73N7O3/c1-47(2,3)38-14-16-44(58-34-32-54-26-20-51(8)21-27-54)41(36-38)49(40-12-10-11-13-43(40)56(46(49)57)31-30-53-24-18-50(7)19-25-53)42-37-39(48(4,5)6)15-17-45(42)59-35-33-55-28-22-52(9)23-29-55/h10-17,36-37H,18-35H2,1-9H3
InChIKeyBALDIPSFFNEMNE-UHFFFAOYSA-N
MW808.17 g/mol
LogP5.46
Rot. Bonds13

About 3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-2-one

3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-2-one (PubChem CID 171350686) has the molecular formula C49H73N7O3 and a molecular weight of 808.17 g/mol. Its IUPAC name is 3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-2-one.

Molecular Properties

Compound Name3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-2-one
PubChem CID171350686
Molecular FormulaC49H73N7O3
Molecular Weight808.17 g/mol
Exact Mass807.58
IUPAC Name3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-2-one
SMILESCN1CCN(CCOc2ccc(C(C)(C)C)cc2C2(c3cc(C(C)(C)C)ccc3OCCN3CCN(C)CC3)C(=O)N(CCN3CCN(C)CC3)c3ccccc32)CC1
InChIInChI=1S/C49H73N7O3/c1-47(2,3)38-14-16-44(58-34-32-54-26-20-51(8)21-27-54)41(36-38)49(40-12-10-11-13-43(40)56(46(49)57)31-30-53-24-18-50(7)19-25-53)42-37-39(48(4,5)6)15-17-45(42)59-35-33-55-28-22-52(9)23-29-55/h10-17,36-37H,18-35H2,1-9H3
InChIKeyBALDIPSFFNEMNE-UHFFFAOYSA-N
XLogP5.46
TPSA58.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.17
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-2-one?
The IUPAC name of 3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-2-one (CID 171350686) is 3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-2-one.
What is the SMILES notation for 3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-2-one?
The canonical SMILES for 3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-2-one is CN1CCN(CCOc2ccc(C(C)(C)C)cc2C2(c3cc(C(C)(C)C)ccc3OCCN3CCN(C)CC3)C(=O)N(CCN3CCN(C)CC3)c3ccccc32)CC1.
What is the InChIKey of 3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-2-one?
The InChIKey is BALDIPSFFNEMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H73N7O3/c1-47(2,3)38-14-16-44(58-34-32-54-26-20-51(8)21-27-54)41(36-38)49(40-12-10-11-13-43(40)56(46(49)57)31-30-53-24-18-50(7)19-25-53)42-37-39(48(4,5)6)15-17-45(42)59-35-33-55-28-22-52(9)23-29-55/h10-17,36-37H,18-35H2,1-9H3.
What are the key properties of 3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-2-one?
3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-2-one has a molecular weight of 808.17 g/mol, XLogP of 5.46, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-2-one is sourced from PubChem (CID 171350686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).