1-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one

C18H22BrN5O — CID 67314069

IUPAC1-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one
SMILESO=C1CCCc2c1ccn2CCN1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C18H22BrN5O/c19-14-12-20-18(21-13-14)24-10-7-22(8-11-24)6-9-23-5-4-15-16(23)2-1-3-17(15)25/h4-5,12-13H,1-3,6-11H2
InChIKeyIXSGIKBVETWNDG-UHFFFAOYSA-N
MW404.31 g/mol
LogP2.38
Rot. Bonds4

About 1-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one

1-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one (PubChem CID 67314069) has the molecular formula C18H22BrN5O and a molecular weight of 404.31 g/mol. Its IUPAC name is 1-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one.

Molecular Properties

Compound Name1-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one
PubChem CID67314069
Molecular FormulaC18H22BrN5O
Molecular Weight404.31 g/mol
Exact Mass403.10
IUPAC Name1-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one
SMILESO=C1CCCc2c1ccn2CCN1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C18H22BrN5O/c19-14-12-20-18(21-13-14)24-10-7-22(8-11-24)6-9-23-5-4-15-16(23)2-1-3-17(15)25/h4-5,12-13H,1-3,6-11H2
InChIKeyIXSGIKBVETWNDG-UHFFFAOYSA-N
XLogP2.38
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one?
The IUPAC name of 1-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one (CID 67314069) is 1-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one.
What is the SMILES notation for 1-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one?
The canonical SMILES for 1-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one is O=C1CCCc2c1ccn2CCN1CCN(c2ncc(Br)cn2)CC1.
What is the InChIKey of 1-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one?
The InChIKey is IXSGIKBVETWNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN5O/c19-14-12-20-18(21-13-14)24-10-7-22(8-11-24)6-9-23-5-4-15-16(23)2-1-3-17(15)25/h4-5,12-13H,1-3,6-11H2.
What are the key properties of 1-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one?
1-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one has a molecular weight of 404.31 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one is sourced from PubChem (CID 67314069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).