1H-indol-3-yl-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone

C24H23N5O2 — CID 90517017

IUPAC1H-indol-3-yl-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(-c2cc(N3CCN(C(=O)c4c[nH]c5ccccc45)CC3)ncn2)cc1
InChIInChI=1S/C24H23N5O2/c1-31-18-8-6-17(7-9-18)22-14-23(27-16-26-22)28-10-12-29(13-11-28)24(30)20-15-25-21-5-3-2-4-19(20)21/h2-9,14-16,25H,10-13H2,1H3
InChIKeyXQFJUMWGRXOXRG-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.60
Rot. Bonds4

About 1H-indol-3-yl-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone

1H-indol-3-yl-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 90517017) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 1H-indol-3-yl-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1H-indol-3-yl-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID90517017
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name1H-indol-3-yl-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(-c2cc(N3CCN(C(=O)c4c[nH]c5ccccc45)CC3)ncn2)cc1
InChIInChI=1S/C24H23N5O2/c1-31-18-8-6-17(7-9-18)22-14-23(27-16-26-22)28-10-12-29(13-11-28)24(30)20-15-25-21-5-3-2-4-19(20)21/h2-9,14-16,25H,10-13H2,1H3
InChIKeyXQFJUMWGRXOXRG-UHFFFAOYSA-N
XLogP3.60
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1H-indol-3-yl-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of 1H-indol-3-yl-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 90517017) is 1H-indol-3-yl-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for 1H-indol-3-yl-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for 1H-indol-3-yl-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone is COc1ccc(-c2cc(N3CCN(C(=O)c4c[nH]c5ccccc45)CC3)ncn2)cc1.
What is the InChIKey of 1H-indol-3-yl-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is XQFJUMWGRXOXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-31-18-8-6-17(7-9-18)22-14-23(27-16-26-22)28-10-12-29(13-11-28)24(30)20-15-25-21-5-3-2-4-19(20)21/h2-9,14-16,25H,10-13H2,1H3.
What are the key properties of 1H-indol-3-yl-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
1H-indol-3-yl-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 413.48 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-3-yl-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 90517017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).