1-[2-[(4-chlorophenoxy)methyl]-1-[3-[(3R)-piperidin-3-yl]propyl]indol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone

C35H47ClN4O2 — CID 10531484

IUPAC1-[2-[(4-chlorophenoxy)methyl]-1-[3-[(3R)-piperidin-3-yl]propyl]indol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone
SMILESO=C(CN1CCC(N2CCCCC2)CC1)c1c(COc2ccc(Cl)cc2)n(CCC[C@H]2CCCNC2)c2ccccc12
InChIInChI=1S/C35H47ClN4O2/c36-28-12-14-30(15-13-28)42-26-33-35(34(41)25-38-22-16-29(17-23-38)39-19-4-1-5-20-39)31-10-2-3-11-32(31)40(33)21-7-9-27-8-6-18-37-24-27/h2-3,10-15,27,29,37H,1,4-9,16-26H2/t27-/m1/s1
InChIKeyXHHLNSWTGQCLAS-HHHXNRCGSA-N
MW591.24 g/mol
LogP6.79
Rot. Bonds11

About 1-[2-[(4-chlorophenoxy)methyl]-1-[3-[(3R)-piperidin-3-yl]propyl]indol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone

1-[2-[(4-chlorophenoxy)methyl]-1-[3-[(3R)-piperidin-3-yl]propyl]indol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone (PubChem CID 10531484) has the molecular formula C35H47ClN4O2 and a molecular weight of 591.24 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenoxy)methyl]-1-[3-[(3R)-piperidin-3-yl]propyl]indol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[2-[(4-chlorophenoxy)methyl]-1-[3-[(3R)-piperidin-3-yl]propyl]indol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone
PubChem CID10531484
Molecular FormulaC35H47ClN4O2
Molecular Weight591.24 g/mol
Exact Mass590.34
IUPAC Name1-[2-[(4-chlorophenoxy)methyl]-1-[3-[(3R)-piperidin-3-yl]propyl]indol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone
SMILESO=C(CN1CCC(N2CCCCC2)CC1)c1c(COc2ccc(Cl)cc2)n(CCC[C@H]2CCCNC2)c2ccccc12
InChIInChI=1S/C35H47ClN4O2/c36-28-12-14-30(15-13-28)42-26-33-35(34(41)25-38-22-16-29(17-23-38)39-19-4-1-5-20-39)31-10-2-3-11-32(31)40(33)21-7-9-27-8-6-18-37-24-27/h2-3,10-15,27,29,37H,1,4-9,16-26H2/t27-/m1/s1
InChIKeyXHHLNSWTGQCLAS-HHHXNRCGSA-N
XLogP6.79
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.24
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenoxy)methyl]-1-[3-[(3R)-piperidin-3-yl]propyl]indol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone?
The IUPAC name of 1-[2-[(4-chlorophenoxy)methyl]-1-[3-[(3R)-piperidin-3-yl]propyl]indol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone (CID 10531484) is 1-[2-[(4-chlorophenoxy)methyl]-1-[3-[(3R)-piperidin-3-yl]propyl]indol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone.
What is the SMILES notation for 1-[2-[(4-chlorophenoxy)methyl]-1-[3-[(3R)-piperidin-3-yl]propyl]indol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone?
The canonical SMILES for 1-[2-[(4-chlorophenoxy)methyl]-1-[3-[(3R)-piperidin-3-yl]propyl]indol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone is O=C(CN1CCC(N2CCCCC2)CC1)c1c(COc2ccc(Cl)cc2)n(CCC[C@H]2CCCNC2)c2ccccc12.
What is the InChIKey of 1-[2-[(4-chlorophenoxy)methyl]-1-[3-[(3R)-piperidin-3-yl]propyl]indol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone?
The InChIKey is XHHLNSWTGQCLAS-HHHXNRCGSA-N. The full InChI is InChI=1S/C35H47ClN4O2/c36-28-12-14-30(15-13-28)42-26-33-35(34(41)25-38-22-16-29(17-23-38)39-19-4-1-5-20-39)31-10-2-3-11-32(31)40(33)21-7-9-27-8-6-18-37-24-27/h2-3,10-15,27,29,37H,1,4-9,16-26H2/t27-/m1/s1.
What are the key properties of 1-[2-[(4-chlorophenoxy)methyl]-1-[3-[(3R)-piperidin-3-yl]propyl]indol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone?
1-[2-[(4-chlorophenoxy)methyl]-1-[3-[(3R)-piperidin-3-yl]propyl]indol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone has a molecular weight of 591.24 g/mol, XLogP of 6.79, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenoxy)methyl]-1-[3-[(3R)-piperidin-3-yl]propyl]indol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone is sourced from PubChem (CID 10531484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).