1-[1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone

C36H38ClN3O3 — CID 58968047

IUPAC1-[1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone
SMILESCOc1cccc2c(C(=O)Cc3ccccc3)cn(CCCN3CCN(CCOc4ccc(Cl)c5ccccc45)CC3)c12
InChIInChI=1S/C36H38ClN3O3/c1-42-35-14-7-13-30-31(33(41)25-27-9-3-2-4-10-27)26-40(36(30)35)18-8-17-38-19-21-39(22-20-38)23-24-43-34-16-15-32(37)28-11-5-6-12-29(28)34/h2-7,9-16,26H,8,17-25H2,1H3
InChIKeyVOTGNUZNNCRAEW-UHFFFAOYSA-N
MW596.17 g/mol
LogP6.97
Rot. Bonds12

About 1-[1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone

1-[1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone (PubChem CID 58968047) has the molecular formula C36H38ClN3O3 and a molecular weight of 596.17 g/mol. Its IUPAC name is 1-[1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone
PubChem CID58968047
Molecular FormulaC36H38ClN3O3
Molecular Weight596.17 g/mol
Exact Mass595.26
IUPAC Name1-[1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone
SMILESCOc1cccc2c(C(=O)Cc3ccccc3)cn(CCCN3CCN(CCOc4ccc(Cl)c5ccccc45)CC3)c12
InChIInChI=1S/C36H38ClN3O3/c1-42-35-14-7-13-30-31(33(41)25-27-9-3-2-4-10-27)26-40(36(30)35)18-8-17-38-19-21-39(22-20-38)23-24-43-34-16-15-32(37)28-11-5-6-12-29(28)34/h2-7,9-16,26H,8,17-25H2,1H3
InChIKeyVOTGNUZNNCRAEW-UHFFFAOYSA-N
XLogP6.97
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.17
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone?
The IUPAC name of 1-[1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone (CID 58968047) is 1-[1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone.
What is the SMILES notation for 1-[1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone?
The canonical SMILES for 1-[1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone is COc1cccc2c(C(=O)Cc3ccccc3)cn(CCCN3CCN(CCOc4ccc(Cl)c5ccccc45)CC3)c12.
What is the InChIKey of 1-[1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone?
The InChIKey is VOTGNUZNNCRAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClN3O3/c1-42-35-14-7-13-30-31(33(41)25-27-9-3-2-4-10-27)26-40(36(30)35)18-8-17-38-19-21-39(22-20-38)23-24-43-34-16-15-32(37)28-11-5-6-12-29(28)34/h2-7,9-16,26H,8,17-25H2,1H3.
What are the key properties of 1-[1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone?
1-[1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone has a molecular weight of 596.17 g/mol, XLogP of 6.97, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone is sourced from PubChem (CID 58968047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).