[3-chloro-4-(1-methyl-4H-inden-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone

C25H25ClN2O3 — CID 163992153

IUPAC[3-chloro-4-(1-methyl-4H-inden-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESCC1=CC=C2CC(c3ccc(C(=O)N4CCN(C(=O)C5(O)CC5)CC4)cc3Cl)=CC=C12
InChIInChI=1S/C25H25ClN2O3/c1-16-2-3-17-14-18(4-6-20(16)17)21-7-5-19(15-22(21)26)23(29)27-10-12-28(13-11-27)24(30)25(31)8-9-25/h2-7,15,31H,8-14H2,1H3
InChIKeyUBOPWVVCGWYGBG-UHFFFAOYSA-N
MW436.94 g/mol
LogP3.75
Rot. Bonds3

About [3-chloro-4-(1-methyl-4H-inden-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone

[3-chloro-4-(1-methyl-4H-inden-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone (PubChem CID 163992153) has the molecular formula C25H25ClN2O3 and a molecular weight of 436.94 g/mol. Its IUPAC name is [3-chloro-4-(1-methyl-4H-inden-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-chloro-4-(1-methyl-4H-inden-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
PubChem CID163992153
Molecular FormulaC25H25ClN2O3
Molecular Weight436.94 g/mol
Exact Mass436.16
IUPAC Name[3-chloro-4-(1-methyl-4H-inden-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESCC1=CC=C2CC(c3ccc(C(=O)N4CCN(C(=O)C5(O)CC5)CC4)cc3Cl)=CC=C12
InChIInChI=1S/C25H25ClN2O3/c1-16-2-3-17-14-18(4-6-20(16)17)21-7-5-19(15-22(21)26)23(29)27-10-12-28(13-11-27)24(30)25(31)8-9-25/h2-7,15,31H,8-14H2,1H3
InChIKeyUBOPWVVCGWYGBG-UHFFFAOYSA-N
XLogP3.75
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(1-methyl-4H-inden-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The IUPAC name of [3-chloro-4-(1-methyl-4H-inden-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone (CID 163992153) is [3-chloro-4-(1-methyl-4H-inden-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-chloro-4-(1-methyl-4H-inden-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-chloro-4-(1-methyl-4H-inden-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone is CC1=CC=C2CC(c3ccc(C(=O)N4CCN(C(=O)C5(O)CC5)CC4)cc3Cl)=CC=C12.
What is the InChIKey of [3-chloro-4-(1-methyl-4H-inden-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The InChIKey is UBOPWVVCGWYGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O3/c1-16-2-3-17-14-18(4-6-20(16)17)21-7-5-19(15-22(21)26)23(29)27-10-12-28(13-11-27)24(30)25(31)8-9-25/h2-7,15,31H,8-14H2,1H3.
What are the key properties of [3-chloro-4-(1-methyl-4H-inden-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
[3-chloro-4-(1-methyl-4H-inden-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone has a molecular weight of 436.94 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(1-methyl-4H-inden-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 163992153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).