4-phenyl-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide

C29H24N2OS — CID 2156509

IUPAC4-phenyl-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide
SMILESO=C(NCCSc1c(-c2ccccc2)[nH]c2ccccc12)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H24N2OS/c32-29(24-17-15-22(16-18-24)21-9-3-1-4-10-21)30-19-20-33-28-25-13-7-8-14-26(25)31-27(28)23-11-5-2-6-12-23/h1-18,31H,19-20H2,(H,30,32)
InChIKeyOVFZCQWPNYZJHS-UHFFFAOYSA-N
MW448.59 g/mol
LogP7.02
Rot. Bonds7

About 4-phenyl-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide

4-phenyl-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide (PubChem CID 2156509) has the molecular formula C29H24N2OS and a molecular weight of 448.59 g/mol. Its IUPAC name is 4-phenyl-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide.

Molecular Properties

Compound Name4-phenyl-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide
PubChem CID2156509
Molecular FormulaC29H24N2OS
Molecular Weight448.59 g/mol
Exact Mass448.16
IUPAC Name4-phenyl-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide
SMILESO=C(NCCSc1c(-c2ccccc2)[nH]c2ccccc12)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H24N2OS/c32-29(24-17-15-22(16-18-24)21-9-3-1-4-10-21)30-19-20-33-28-25-13-7-8-14-26(25)31-27(28)23-11-5-2-6-12-23/h1-18,31H,19-20H2,(H,30,32)
InChIKeyOVFZCQWPNYZJHS-UHFFFAOYSA-N
XLogP7.02
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 4-phenyl-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide?
The IUPAC name of 4-phenyl-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide (CID 2156509) is 4-phenyl-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide.
What is the SMILES notation for 4-phenyl-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide?
The canonical SMILES for 4-phenyl-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide is O=C(NCCSc1c(-c2ccccc2)[nH]c2ccccc12)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-phenyl-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide?
The InChIKey is OVFZCQWPNYZJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2OS/c32-29(24-17-15-22(16-18-24)21-9-3-1-4-10-21)30-19-20-33-28-25-13-7-8-14-26(25)31-27(28)23-11-5-2-6-12-23/h1-18,31H,19-20H2,(H,30,32).
What are the key properties of 4-phenyl-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide?
4-phenyl-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide has a molecular weight of 448.59 g/mol, XLogP of 7.02, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide is sourced from PubChem (CID 2156509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).