ethyl 1-(benzenesulfonyl)-5-butoxy-3-(2-formylphenyl)indole-2-carboxylate

C28H27NO6S — CID 88560291

IUPACethyl 1-(benzenesulfonyl)-5-butoxy-3-(2-formylphenyl)indole-2-carboxylate
SMILESCCCCOc1ccc2c(c1)c(-c1ccccc1C=O)c(C(=O)OCC)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H27NO6S/c1-3-5-17-35-21-15-16-25-24(18-21)26(23-14-10-9-11-20(23)19-30)27(28(31)34-4-2)29(25)36(32,33)22-12-7-6-8-13-22/h6-16,18-19H,3-5,17H2,1-2H3
InChIKeyFYCYBCOZCIOLTJ-UHFFFAOYSA-N
MW505.59 g/mol
LogP5.71
Rot. Bonds10

About ethyl 1-(benzenesulfonyl)-5-butoxy-3-(2-formylphenyl)indole-2-carboxylate

ethyl 1-(benzenesulfonyl)-5-butoxy-3-(2-formylphenyl)indole-2-carboxylate (PubChem CID 88560291) has the molecular formula C28H27NO6S and a molecular weight of 505.59 g/mol. Its IUPAC name is ethyl 1-(benzenesulfonyl)-5-butoxy-3-(2-formylphenyl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(benzenesulfonyl)-5-butoxy-3-(2-formylphenyl)indole-2-carboxylate
PubChem CID88560291
Molecular FormulaC28H27NO6S
Molecular Weight505.59 g/mol
Exact Mass505.16
IUPAC Nameethyl 1-(benzenesulfonyl)-5-butoxy-3-(2-formylphenyl)indole-2-carboxylate
SMILESCCCCOc1ccc2c(c1)c(-c1ccccc1C=O)c(C(=O)OCC)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H27NO6S/c1-3-5-17-35-21-15-16-25-24(18-21)26(23-14-10-9-11-20(23)19-30)27(28(31)34-4-2)29(25)36(32,33)22-12-7-6-8-13-22/h6-16,18-19H,3-5,17H2,1-2H3
InChIKeyFYCYBCOZCIOLTJ-UHFFFAOYSA-N
XLogP5.71
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 1-(benzenesulfonyl)-5-butoxy-3-(2-formylphenyl)indole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 95721
CID 95721
CID 9831523
CID 9831523
CID 2882769
CID 2882769
CID 44592731
CID 44592731
CID 44229004
CID 44229004
CID 9808154
CID 9808154
CID 4584672
CID 4584672
CID 17756302
CID 17756302
CID 44532097
CID 44532097
CID 44585955
CID 44585955
CID 53358542
CID 53358542
CID 53358544
CID 53358544

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(benzenesulfonyl)-5-butoxy-3-(2-formylphenyl)indole-2-carboxylate?
The IUPAC name of ethyl 1-(benzenesulfonyl)-5-butoxy-3-(2-formylphenyl)indole-2-carboxylate (CID 88560291) is ethyl 1-(benzenesulfonyl)-5-butoxy-3-(2-formylphenyl)indole-2-carboxylate.
What is the SMILES notation for ethyl 1-(benzenesulfonyl)-5-butoxy-3-(2-formylphenyl)indole-2-carboxylate?
The canonical SMILES for ethyl 1-(benzenesulfonyl)-5-butoxy-3-(2-formylphenyl)indole-2-carboxylate is CCCCOc1ccc2c(c1)c(-c1ccccc1C=O)c(C(=O)OCC)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 1-(benzenesulfonyl)-5-butoxy-3-(2-formylphenyl)indole-2-carboxylate?
The InChIKey is FYCYBCOZCIOLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO6S/c1-3-5-17-35-21-15-16-25-24(18-21)26(23-14-10-9-11-20(23)19-30)27(28(31)34-4-2)29(25)36(32,33)22-12-7-6-8-13-22/h6-16,18-19H,3-5,17H2,1-2H3.
What are the key properties of ethyl 1-(benzenesulfonyl)-5-butoxy-3-(2-formylphenyl)indole-2-carboxylate?
ethyl 1-(benzenesulfonyl)-5-butoxy-3-(2-formylphenyl)indole-2-carboxylate has a molecular weight of 505.59 g/mol, XLogP of 5.71, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(benzenesulfonyl)-5-butoxy-3-(2-formylphenyl)indole-2-carboxylate is sourced from PubChem (CID 88560291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).