3-methyl-1-[1-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]butan-1-one

C28H37N3O — CID 58967788

IUPAC3-methyl-1-[1-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]butan-1-one
SMILESCC(C)CC(=O)c1cn(CCCN2CCN(C(C)c3ccccc3)CC2)c2ccccc12
InChIInChI=1S/C28H37N3O/c1-22(2)20-28(32)26-21-31(27-13-8-7-12-25(26)27)15-9-14-29-16-18-30(19-17-29)23(3)24-10-5-4-6-11-24/h4-8,10-13,21-23H,9,14-20H2,1-3H3
InChIKeyMYKXHEZEFCDPDX-UHFFFAOYSA-N
MW431.62 g/mol
LogP5.64
Rot. Bonds9

About 3-methyl-1-[1-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]butan-1-one

3-methyl-1-[1-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]butan-1-one (PubChem CID 58967788) has the molecular formula C28H37N3O and a molecular weight of 431.62 g/mol. Its IUPAC name is 3-methyl-1-[1-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[1-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]butan-1-one
PubChem CID58967788
Molecular FormulaC28H37N3O
Molecular Weight431.62 g/mol
Exact Mass431.29
IUPAC Name3-methyl-1-[1-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]butan-1-one
SMILESCC(C)CC(=O)c1cn(CCCN2CCN(C(C)c3ccccc3)CC2)c2ccccc12
InChIInChI=1S/C28H37N3O/c1-22(2)20-28(32)26-21-31(27-13-8-7-12-25(26)27)15-9-14-29-16-18-30(19-17-29)23(3)24-10-5-4-6-11-24/h4-8,10-13,21-23H,9,14-20H2,1-3H3
InChIKeyMYKXHEZEFCDPDX-UHFFFAOYSA-N
XLogP5.64
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.62
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[1-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[1-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]butan-1-one (CID 58967788) is 3-methyl-1-[1-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[1-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[1-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]butan-1-one is CC(C)CC(=O)c1cn(CCCN2CCN(C(C)c3ccccc3)CC2)c2ccccc12.
What is the InChIKey of 3-methyl-1-[1-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]butan-1-one?
The InChIKey is MYKXHEZEFCDPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O/c1-22(2)20-28(32)26-21-31(27-13-8-7-12-25(26)27)15-9-14-29-16-18-30(19-17-29)23(3)24-10-5-4-6-11-24/h4-8,10-13,21-23H,9,14-20H2,1-3H3.
What are the key properties of 3-methyl-1-[1-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]butan-1-one?
3-methyl-1-[1-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]butan-1-one has a molecular weight of 431.62 g/mol, XLogP of 5.64, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[1-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]butan-1-one is sourced from PubChem (CID 58967788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).