1-[2-[4,4-bis[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]imidazolidin-2-one

C38H33Cl2F2N5O — CID 15006470

IUPAC1-[2-[4,4-bis[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]imidazolidin-2-one
SMILESO=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
InChIInChI=1S/C38H33Cl2F2N5O/c39-25-1-11-35-31(21-25)33(23-46(35)29-7-3-27(41)4-8-29)38(13-16-44(17-14-38)19-20-45-18-15-43-37(45)48)34-24-47(30-9-5-28(42)6-10-30)36-12-2-26(40)22-32(34)36/h1-12,21-24H,13-20H2,(H,43,48)
InChIKeyDHBZKQDTEBHPAI-UHFFFAOYSA-N
MW684.62 g/mol
LogP8.57
Rot. Bonds7

About 1-[2-[4,4-bis[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]imidazolidin-2-one

1-[2-[4,4-bis[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]imidazolidin-2-one (PubChem CID 15006470) has the molecular formula C38H33Cl2F2N5O and a molecular weight of 684.62 g/mol. Its IUPAC name is 1-[2-[4,4-bis[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[2-[4,4-bis[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]imidazolidin-2-one
PubChem CID15006470
Molecular FormulaC38H33Cl2F2N5O
Molecular Weight684.62 g/mol
Exact Mass683.20
IUPAC Name1-[2-[4,4-bis[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]imidazolidin-2-one
SMILESO=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
InChIInChI=1S/C38H33Cl2F2N5O/c39-25-1-11-35-31(21-25)33(23-46(35)29-7-3-27(41)4-8-29)38(13-16-44(17-14-38)19-20-45-18-15-43-37(45)48)34-24-47(30-9-5-28(42)6-10-30)36-12-2-26(40)22-32(34)36/h1-12,21-24H,13-20H2,(H,43,48)
InChIKeyDHBZKQDTEBHPAI-UHFFFAOYSA-N
XLogP8.57
TPSA45.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.62
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4,4-bis[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]imidazolidin-2-one?
The IUPAC name of 1-[2-[4,4-bis[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]imidazolidin-2-one (CID 15006470) is 1-[2-[4,4-bis[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]imidazolidin-2-one.
What is the SMILES notation for 1-[2-[4,4-bis[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]imidazolidin-2-one?
The canonical SMILES for 1-[2-[4,4-bis[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]imidazolidin-2-one is O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1.
What is the InChIKey of 1-[2-[4,4-bis[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]imidazolidin-2-one?
The InChIKey is DHBZKQDTEBHPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33Cl2F2N5O/c39-25-1-11-35-31(21-25)33(23-46(35)29-7-3-27(41)4-8-29)38(13-16-44(17-14-38)19-20-45-18-15-43-37(45)48)34-24-47(30-9-5-28(42)6-10-30)36-12-2-26(40)22-32(34)36/h1-12,21-24H,13-20H2,(H,43,48).
What are the key properties of 1-[2-[4,4-bis[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]imidazolidin-2-one?
1-[2-[4,4-bis[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]imidazolidin-2-one has a molecular weight of 684.62 g/mol, XLogP of 8.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4,4-bis[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]imidazolidin-2-one is sourced from PubChem (CID 15006470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).