1-(benzenesulfonyl)-4-[4-[3-(1-benzofuran-6-yloxy)propyl]piperazin-1-yl]indole

C29H29N3O4S — CID 71502676

IUPAC1-(benzenesulfonyl)-4-[4-[3-(1-benzofuran-6-yloxy)propyl]piperazin-1-yl]indole
SMILESO=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCOc4ccc5ccoc5c4)CC3)cccc21
InChIInChI=1S/C29H29N3O4S/c33-37(34,25-6-2-1-3-7-25)32-15-12-26-27(8-4-9-28(26)32)31-18-16-30(17-19-31)14-5-20-35-24-11-10-23-13-21-36-29(23)22-24/h1-4,6-13,15,21-22H,5,14,16-20H2
InChIKeyVFHUXBVWZQEOJG-UHFFFAOYSA-N
MW515.64 g/mol
LogP5.22
Rot. Bonds8

About 1-(benzenesulfonyl)-4-[4-[3-(1-benzofuran-6-yloxy)propyl]piperazin-1-yl]indole

1-(benzenesulfonyl)-4-[4-[3-(1-benzofuran-6-yloxy)propyl]piperazin-1-yl]indole (PubChem CID 71502676) has the molecular formula C29H29N3O4S and a molecular weight of 515.64 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-[4-[3-(1-benzofuran-6-yloxy)propyl]piperazin-1-yl]indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-[4-[3-(1-benzofuran-6-yloxy)propyl]piperazin-1-yl]indole
PubChem CID71502676
Molecular FormulaC29H29N3O4S
Molecular Weight515.64 g/mol
Exact Mass515.19
IUPAC Name1-(benzenesulfonyl)-4-[4-[3-(1-benzofuran-6-yloxy)propyl]piperazin-1-yl]indole
SMILESO=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCOc4ccc5ccoc5c4)CC3)cccc21
InChIInChI=1S/C29H29N3O4S/c33-37(34,25-6-2-1-3-7-25)32-15-12-26-27(8-4-9-28(26)32)31-18-16-30(17-19-31)14-5-20-35-24-11-10-23-13-21-36-29(23)22-24/h1-4,6-13,15,21-22H,5,14,16-20H2
InChIKeyVFHUXBVWZQEOJG-UHFFFAOYSA-N
XLogP5.22
TPSA67.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-(benzenesulfonyl)-4-[4-[3-(1-benzofuran-6-yloxy)propyl]piperazin-1-yl]indole?
The IUPAC name of 1-(benzenesulfonyl)-4-[4-[3-(1-benzofuran-6-yloxy)propyl]piperazin-1-yl]indole (CID 71502676) is 1-(benzenesulfonyl)-4-[4-[3-(1-benzofuran-6-yloxy)propyl]piperazin-1-yl]indole.
What is the SMILES notation for 1-(benzenesulfonyl)-4-[4-[3-(1-benzofuran-6-yloxy)propyl]piperazin-1-yl]indole?
The canonical SMILES for 1-(benzenesulfonyl)-4-[4-[3-(1-benzofuran-6-yloxy)propyl]piperazin-1-yl]indole is O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCOc4ccc5ccoc5c4)CC3)cccc21.
What is the InChIKey of 1-(benzenesulfonyl)-4-[4-[3-(1-benzofuran-6-yloxy)propyl]piperazin-1-yl]indole?
The InChIKey is VFHUXBVWZQEOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4S/c33-37(34,25-6-2-1-3-7-25)32-15-12-26-27(8-4-9-28(26)32)31-18-16-30(17-19-31)14-5-20-35-24-11-10-23-13-21-36-29(23)22-24/h1-4,6-13,15,21-22H,5,14,16-20H2.
What are the key properties of 1-(benzenesulfonyl)-4-[4-[3-(1-benzofuran-6-yloxy)propyl]piperazin-1-yl]indole?
1-(benzenesulfonyl)-4-[4-[3-(1-benzofuran-6-yloxy)propyl]piperazin-1-yl]indole has a molecular weight of 515.64 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-[4-[3-(1-benzofuran-6-yloxy)propyl]piperazin-1-yl]indole is sourced from PubChem (CID 71502676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).