3-(1,1-diethoxy-5-iodopentyl)-1-(4-methylphenyl)sulfonylindole-5-carbonitrile

C25H29IN2O4S — CID 122536974

IUPAC3-(1,1-diethoxy-5-iodopentyl)-1-(4-methylphenyl)sulfonylindole-5-carbonitrile
SMILESCCOC(CCCCI)(OCC)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccc(C#N)cc12
InChIInChI=1S/C25H29IN2O4S/c1-4-31-25(32-5-2,14-6-7-15-26)23-18-28(24-13-10-20(17-27)16-22(23)24)33(29,30)21-11-8-19(3)9-12-21/h8-13,16,18H,4-7,14-15H2,1-3H3
InChIKeyPPCIMFMSRZNVQR-UHFFFAOYSA-N
MW580.49 g/mol
LogP5.89
Rot. Bonds11

About 3-(1,1-diethoxy-5-iodopentyl)-1-(4-methylphenyl)sulfonylindole-5-carbonitrile

3-(1,1-diethoxy-5-iodopentyl)-1-(4-methylphenyl)sulfonylindole-5-carbonitrile (PubChem CID 122536974) has the molecular formula C25H29IN2O4S and a molecular weight of 580.49 g/mol. Its IUPAC name is 3-(1,1-diethoxy-5-iodopentyl)-1-(4-methylphenyl)sulfonylindole-5-carbonitrile.

Molecular Properties

Compound Name3-(1,1-diethoxy-5-iodopentyl)-1-(4-methylphenyl)sulfonylindole-5-carbonitrile
PubChem CID122536974
Molecular FormulaC25H29IN2O4S
Molecular Weight580.49 g/mol
Exact Mass580.09
IUPAC Name3-(1,1-diethoxy-5-iodopentyl)-1-(4-methylphenyl)sulfonylindole-5-carbonitrile
SMILESCCOC(CCCCI)(OCC)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccc(C#N)cc12
InChIInChI=1S/C25H29IN2O4S/c1-4-31-25(32-5-2,14-6-7-15-26)23-18-28(24-13-10-20(17-27)16-22(23)24)33(29,30)21-11-8-19(3)9-12-21/h8-13,16,18H,4-7,14-15H2,1-3H3
InChIKeyPPCIMFMSRZNVQR-UHFFFAOYSA-N
XLogP5.89
TPSA81.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.49
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-diethoxy-5-iodopentyl)-1-(4-methylphenyl)sulfonylindole-5-carbonitrile?
The IUPAC name of 3-(1,1-diethoxy-5-iodopentyl)-1-(4-methylphenyl)sulfonylindole-5-carbonitrile (CID 122536974) is 3-(1,1-diethoxy-5-iodopentyl)-1-(4-methylphenyl)sulfonylindole-5-carbonitrile.
What is the SMILES notation for 3-(1,1-diethoxy-5-iodopentyl)-1-(4-methylphenyl)sulfonylindole-5-carbonitrile?
The canonical SMILES for 3-(1,1-diethoxy-5-iodopentyl)-1-(4-methylphenyl)sulfonylindole-5-carbonitrile is CCOC(CCCCI)(OCC)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccc(C#N)cc12.
What is the InChIKey of 3-(1,1-diethoxy-5-iodopentyl)-1-(4-methylphenyl)sulfonylindole-5-carbonitrile?
The InChIKey is PPCIMFMSRZNVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29IN2O4S/c1-4-31-25(32-5-2,14-6-7-15-26)23-18-28(24-13-10-20(17-27)16-22(23)24)33(29,30)21-11-8-19(3)9-12-21/h8-13,16,18H,4-7,14-15H2,1-3H3.
What are the key properties of 3-(1,1-diethoxy-5-iodopentyl)-1-(4-methylphenyl)sulfonylindole-5-carbonitrile?
3-(1,1-diethoxy-5-iodopentyl)-1-(4-methylphenyl)sulfonylindole-5-carbonitrile has a molecular weight of 580.49 g/mol, XLogP of 5.89, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-diethoxy-5-iodopentyl)-1-(4-methylphenyl)sulfonylindole-5-carbonitrile is sourced from PubChem (CID 122536974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).