3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one

C28H30N4O2 — CID 55490748

IUPAC3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N2CCN(Cc3cccnc3)CC2)cc1
InChIInChI=1S/C28H30N4O2/c1-34-23-10-8-22(9-11-23)28-25(24-6-2-3-7-26(24)30-28)12-13-27(33)32-17-15-31(16-18-32)20-21-5-4-14-29-19-21/h2-11,14,19,30H,12-13,15-18,20H2,1H3
InChIKeyDMWFUOVBGAYNDC-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.52
Rot. Bonds7

About 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one

3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one (PubChem CID 55490748) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
PubChem CID55490748
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N2CCN(Cc3cccnc3)CC2)cc1
InChIInChI=1S/C28H30N4O2/c1-34-23-10-8-22(9-11-23)28-25(24-6-2-3-7-26(24)30-28)12-13-27(33)32-17-15-31(16-18-32)20-21-5-4-14-29-19-21/h2-11,14,19,30H,12-13,15-18,20H2,1H3
InChIKeyDMWFUOVBGAYNDC-UHFFFAOYSA-N
XLogP4.52
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoyl]piperazin-1-yl]-N-phenylacetamide
CID 34433425
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 55415175
3-(3,5-dimethoxyphenyl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 134033185
1-(3,5-dimethylpiperidin-1-yl)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propan-1-one
CID 85458363
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[(4S)-4-methylazepan-1-yl]propan-1-one
CID 52537504
N-[3-(azepan-1-yl)-3-oxopropyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide
CID 47088568
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propan-1-one
CID 18275748
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-N-propan-2-yl-N-pyridin-3-ylpropanamide
CID 86847704
4-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoyl]morpholine-2-carboxamide
CID 49418941
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-N-[4-(morpholin-4-ylmethyl)phenyl]propanamide
CID 112798004
2-methoxy-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 46684654
[5-(4-methoxyphenyl)-1,3-oxazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 2738705

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one (CID 55490748) is 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one is COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N2CCN(Cc3cccnc3)CC2)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one?
The InChIKey is DMWFUOVBGAYNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-34-23-10-8-22(9-11-23)28-25(24-6-2-3-7-26(24)30-28)12-13-27(33)32-17-15-31(16-18-32)20-21-5-4-14-29-19-21/h2-11,14,19,30H,12-13,15-18,20H2,1H3.
What are the key properties of 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one?
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one has a molecular weight of 454.57 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 55490748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).