3-(1-benzylpiperidin-4-yl)-1-(7-chloro-4-methoxy-1H-indol-5-yl)propan-1-one

C24H27ClN2O2 — CID 134828069

IUPAC3-(1-benzylpiperidin-4-yl)-1-(7-chloro-4-methoxy-1H-indol-5-yl)propan-1-one
SMILESCOc1c(C(=O)CCC2CCN(Cc3ccccc3)CC2)cc(Cl)c2[nH]ccc12
InChIInChI=1S/C24H27ClN2O2/c1-29-24-19-9-12-26-23(19)21(25)15-20(24)22(28)8-7-17-10-13-27(14-11-17)16-18-5-3-2-4-6-18/h2-6,9,12,15,17,26H,7-8,10-11,13-14,16H2,1H3
InChIKeyBXNNACCQTQBSOO-UHFFFAOYSA-N
MW410.95 g/mol
LogP5.70
Rot. Bonds7

About 3-(1-benzylpiperidin-4-yl)-1-(7-chloro-4-methoxy-1H-indol-5-yl)propan-1-one

3-(1-benzylpiperidin-4-yl)-1-(7-chloro-4-methoxy-1H-indol-5-yl)propan-1-one (PubChem CID 134828069) has the molecular formula C24H27ClN2O2 and a molecular weight of 410.95 g/mol. Its IUPAC name is 3-(1-benzylpiperidin-4-yl)-1-(7-chloro-4-methoxy-1H-indol-5-yl)propan-1-one.

Molecular Properties

Compound Name3-(1-benzylpiperidin-4-yl)-1-(7-chloro-4-methoxy-1H-indol-5-yl)propan-1-one
PubChem CID134828069
Molecular FormulaC24H27ClN2O2
Molecular Weight410.95 g/mol
Exact Mass410.18
IUPAC Name3-(1-benzylpiperidin-4-yl)-1-(7-chloro-4-methoxy-1H-indol-5-yl)propan-1-one
SMILESCOc1c(C(=O)CCC2CCN(Cc3ccccc3)CC2)cc(Cl)c2[nH]ccc12
InChIInChI=1S/C24H27ClN2O2/c1-29-24-19-9-12-26-23(19)21(25)15-20(24)22(28)8-7-17-10-13-27(14-11-17)16-18-5-3-2-4-6-18/h2-6,9,12,15,17,26H,7-8,10-11,13-14,16H2,1H3
InChIKeyBXNNACCQTQBSOO-UHFFFAOYSA-N
XLogP5.70
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.95
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpiperidin-4-yl)-1-(7-chloro-4-methoxy-1H-indol-5-yl)propan-1-one?
The IUPAC name of 3-(1-benzylpiperidin-4-yl)-1-(7-chloro-4-methoxy-1H-indol-5-yl)propan-1-one (CID 134828069) is 3-(1-benzylpiperidin-4-yl)-1-(7-chloro-4-methoxy-1H-indol-5-yl)propan-1-one.
What is the SMILES notation for 3-(1-benzylpiperidin-4-yl)-1-(7-chloro-4-methoxy-1H-indol-5-yl)propan-1-one?
The canonical SMILES for 3-(1-benzylpiperidin-4-yl)-1-(7-chloro-4-methoxy-1H-indol-5-yl)propan-1-one is COc1c(C(=O)CCC2CCN(Cc3ccccc3)CC2)cc(Cl)c2[nH]ccc12.
What is the InChIKey of 3-(1-benzylpiperidin-4-yl)-1-(7-chloro-4-methoxy-1H-indol-5-yl)propan-1-one?
The InChIKey is BXNNACCQTQBSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O2/c1-29-24-19-9-12-26-23(19)21(25)15-20(24)22(28)8-7-17-10-13-27(14-11-17)16-18-5-3-2-4-6-18/h2-6,9,12,15,17,26H,7-8,10-11,13-14,16H2,1H3.
What are the key properties of 3-(1-benzylpiperidin-4-yl)-1-(7-chloro-4-methoxy-1H-indol-5-yl)propan-1-one?
3-(1-benzylpiperidin-4-yl)-1-(7-chloro-4-methoxy-1H-indol-5-yl)propan-1-one has a molecular weight of 410.95 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpiperidin-4-yl)-1-(7-chloro-4-methoxy-1H-indol-5-yl)propan-1-one is sourced from PubChem (CID 134828069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).