1-[5-methoxy-1-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]pentan-1-one

C29H39N3O2 — CID 23641669

IUPAC1-[5-methoxy-1-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]pentan-1-one
SMILESCCCCC(=O)c1cn(CCCN2CCN(C(C)c3ccccc3)CC2)c2ccc(OC)cc12
InChIInChI=1S/C29H39N3O2/c1-4-5-12-29(33)27-22-32(28-14-13-25(34-3)21-26(27)28)16-9-15-30-17-19-31(20-18-30)23(2)24-10-7-6-8-11-24/h6-8,10-11,13-14,21-23H,4-5,9,12,15-20H2,1-3H3
InChIKeyLSOREOBDVFVZBZ-UHFFFAOYSA-N
MW461.65 g/mol
LogP5.79
Rot. Bonds11

About 1-[5-methoxy-1-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]pentan-1-one

1-[5-methoxy-1-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]pentan-1-one (PubChem CID 23641669) has the molecular formula C29H39N3O2 and a molecular weight of 461.65 g/mol. Its IUPAC name is 1-[5-methoxy-1-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]pentan-1-one.

Molecular Properties

Compound Name1-[5-methoxy-1-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]pentan-1-one
PubChem CID23641669
Molecular FormulaC29H39N3O2
Molecular Weight461.65 g/mol
Exact Mass461.30
IUPAC Name1-[5-methoxy-1-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]pentan-1-one
SMILESCCCCC(=O)c1cn(CCCN2CCN(C(C)c3ccccc3)CC2)c2ccc(OC)cc12
InChIInChI=1S/C29H39N3O2/c1-4-5-12-29(33)27-22-32(28-14-13-25(34-3)21-26(27)28)16-9-15-30-17-19-31(20-18-30)23(2)24-10-7-6-8-11-24/h6-8,10-11,13-14,21-23H,4-5,9,12,15-20H2,1-3H3
InChIKeyLSOREOBDVFVZBZ-UHFFFAOYSA-N
XLogP5.79
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methoxy-1-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]pentan-1-one?
The IUPAC name of 1-[5-methoxy-1-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]pentan-1-one (CID 23641669) is 1-[5-methoxy-1-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]pentan-1-one.
What is the SMILES notation for 1-[5-methoxy-1-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]pentan-1-one?
The canonical SMILES for 1-[5-methoxy-1-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]pentan-1-one is CCCCC(=O)c1cn(CCCN2CCN(C(C)c3ccccc3)CC2)c2ccc(OC)cc12.
What is the InChIKey of 1-[5-methoxy-1-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]pentan-1-one?
The InChIKey is LSOREOBDVFVZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O2/c1-4-5-12-29(33)27-22-32(28-14-13-25(34-3)21-26(27)28)16-9-15-30-17-19-31(20-18-30)23(2)24-10-7-6-8-11-24/h6-8,10-11,13-14,21-23H,4-5,9,12,15-20H2,1-3H3.
What are the key properties of 1-[5-methoxy-1-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]pentan-1-one?
1-[5-methoxy-1-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]pentan-1-one has a molecular weight of 461.65 g/mol, XLogP of 5.79, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methoxy-1-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]pentan-1-one is sourced from PubChem (CID 23641669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).