2-[3-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]propoxy]benzamide

C29H31ClN4O2 — CID 71151889

IUPAC2-[3-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]propoxy]benzamide
SMILESNC(=O)c1ccccc1OCCCN1CCN(c2cccc3c2ccn3Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C29H31ClN4O2/c30-23-7-3-6-22(20-23)21-34-14-12-24-26(9-4-10-27(24)34)33-17-15-32(16-18-33)13-5-19-36-28-11-2-1-8-25(28)29(31)35/h1-4,6-12,14,20H,5,13,15-19,21H2,(H2,31,35)
InChIKeyTXNIRSWZVDUVJR-UHFFFAOYSA-N
MW503.05 g/mol
LogP5.03
Rot. Bonds9

About 2-[3-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]propoxy]benzamide

2-[3-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]propoxy]benzamide (PubChem CID 71151889) has the molecular formula C29H31ClN4O2 and a molecular weight of 503.05 g/mol. Its IUPAC name is 2-[3-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]propoxy]benzamide.

Molecular Properties

Compound Name2-[3-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]propoxy]benzamide
PubChem CID71151889
Molecular FormulaC29H31ClN4O2
Molecular Weight503.05 g/mol
Exact Mass502.21
IUPAC Name2-[3-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]propoxy]benzamide
SMILESNC(=O)c1ccccc1OCCCN1CCN(c2cccc3c2ccn3Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C29H31ClN4O2/c30-23-7-3-6-22(20-23)21-34-14-12-24-26(9-4-10-27(24)34)33-17-15-32(16-18-33)13-5-19-36-28-11-2-1-8-25(28)29(31)35/h1-4,6-12,14,20H,5,13,15-19,21H2,(H2,31,35)
InChIKeyTXNIRSWZVDUVJR-UHFFFAOYSA-N
XLogP5.03
TPSA63.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.05
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]propoxy]benzamide?
The IUPAC name of 2-[3-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]propoxy]benzamide (CID 71151889) is 2-[3-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]propoxy]benzamide.
What is the SMILES notation for 2-[3-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]propoxy]benzamide?
The canonical SMILES for 2-[3-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]propoxy]benzamide is NC(=O)c1ccccc1OCCCN1CCN(c2cccc3c2ccn3Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[3-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]propoxy]benzamide?
The InChIKey is TXNIRSWZVDUVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O2/c30-23-7-3-6-22(20-23)21-34-14-12-24-26(9-4-10-27(24)34)33-17-15-32(16-18-33)13-5-19-36-28-11-2-1-8-25(28)29(31)35/h1-4,6-12,14,20H,5,13,15-19,21H2,(H2,31,35).
What are the key properties of 2-[3-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]propoxy]benzamide?
2-[3-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]propoxy]benzamide has a molecular weight of 503.05 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]propoxy]benzamide is sourced from PubChem (CID 71151889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).