2-[3-[4-[1-(benzenesulfonyl)indol-3-yl]piperidin-1-yl]propoxy]benzamide

C29H31N3O4S — CID 118731511

IUPAC2-[3-[4-[1-(benzenesulfonyl)indol-3-yl]piperidin-1-yl]propoxy]benzamide
SMILESNC(=O)c1ccccc1OCCCN1CCC(c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C29H31N3O4S/c30-29(33)25-12-5-7-14-28(25)36-20-8-17-31-18-15-22(16-19-31)26-21-32(27-13-6-4-11-24(26)27)37(34,35)23-9-2-1-3-10-23/h1-7,9-14,21-22H,8,15-20H2,(H2,30,33)
InChIKeyFTOJNYBTEQZZPY-UHFFFAOYSA-N
MW517.65 g/mol
LogP4.63
Rot. Bonds9

About 2-[3-[4-[1-(benzenesulfonyl)indol-3-yl]piperidin-1-yl]propoxy]benzamide

2-[3-[4-[1-(benzenesulfonyl)indol-3-yl]piperidin-1-yl]propoxy]benzamide (PubChem CID 118731511) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 g/mol. Its IUPAC name is 2-[3-[4-[1-(benzenesulfonyl)indol-3-yl]piperidin-1-yl]propoxy]benzamide.

Molecular Properties

Compound Name2-[3-[4-[1-(benzenesulfonyl)indol-3-yl]piperidin-1-yl]propoxy]benzamide
PubChem CID118731511
Molecular FormulaC29H31N3O4S
Molecular Weight517.65 g/mol
Exact Mass517.20
IUPAC Name2-[3-[4-[1-(benzenesulfonyl)indol-3-yl]piperidin-1-yl]propoxy]benzamide
SMILESNC(=O)c1ccccc1OCCCN1CCC(c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C29H31N3O4S/c30-29(33)25-12-5-7-14-28(25)36-20-8-17-31-18-15-22(16-19-31)26-21-32(27-13-6-4-11-24(26)27)37(34,35)23-9-2-1-3-10-23/h1-7,9-14,21-22H,8,15-20H2,(H2,30,33)
InChIKeyFTOJNYBTEQZZPY-UHFFFAOYSA-N
XLogP4.63
TPSA94.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(benzenesulfonyl)indol-3-yl]piperidin-1-yl]propoxy]benzamide?
The IUPAC name of 2-[3-[4-[1-(benzenesulfonyl)indol-3-yl]piperidin-1-yl]propoxy]benzamide (CID 118731511) is 2-[3-[4-[1-(benzenesulfonyl)indol-3-yl]piperidin-1-yl]propoxy]benzamide.
What is the SMILES notation for 2-[3-[4-[1-(benzenesulfonyl)indol-3-yl]piperidin-1-yl]propoxy]benzamide?
The canonical SMILES for 2-[3-[4-[1-(benzenesulfonyl)indol-3-yl]piperidin-1-yl]propoxy]benzamide is NC(=O)c1ccccc1OCCCN1CCC(c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)CC1.
What is the InChIKey of 2-[3-[4-[1-(benzenesulfonyl)indol-3-yl]piperidin-1-yl]propoxy]benzamide?
The InChIKey is FTOJNYBTEQZZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4S/c30-29(33)25-12-5-7-14-28(25)36-20-8-17-31-18-15-22(16-19-31)26-21-32(27-13-6-4-11-24(26)27)37(34,35)23-9-2-1-3-10-23/h1-7,9-14,21-22H,8,15-20H2,(H2,30,33).
What are the key properties of 2-[3-[4-[1-(benzenesulfonyl)indol-3-yl]piperidin-1-yl]propoxy]benzamide?
2-[3-[4-[1-(benzenesulfonyl)indol-3-yl]piperidin-1-yl]propoxy]benzamide has a molecular weight of 517.65 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[1-(benzenesulfonyl)indol-3-yl]piperidin-1-yl]propoxy]benzamide is sourced from PubChem (CID 118731511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).