ethyl 4-[[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]sulfamoyl]benzoate

C27H29N3O4S — CID 4316078

IUPACethyl 4-[[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NCC(c2ccc(N(C)C)cc2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C27H29N3O4S/c1-4-34-27(31)20-11-15-22(16-12-20)35(32,33)29-18-24(19-9-13-21(14-10-19)30(2)3)25-17-28-26-8-6-5-7-23(25)26/h5-17,24,28-29H,4,18H2,1-3H3
InChIKeyQBLWDYONPOXPKY-UHFFFAOYSA-N
MW491.61 g/mol
LogP4.52
Rot. Bonds9

About ethyl 4-[[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]sulfamoyl]benzoate

ethyl 4-[[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]sulfamoyl]benzoate (PubChem CID 4316078) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is ethyl 4-[[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]sulfamoyl]benzoate
PubChem CID4316078
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Nameethyl 4-[[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NCC(c2ccc(N(C)C)cc2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C27H29N3O4S/c1-4-34-27(31)20-11-15-22(16-12-20)35(32,33)29-18-24(19-9-13-21(14-10-19)30(2)3)25-17-28-26-8-6-5-7-23(25)26/h5-17,24,28-29H,4,18H2,1-3H3
InChIKeyQBLWDYONPOXPKY-UHFFFAOYSA-N
XLogP4.52
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]sulfamoyl]benzoate?
The IUPAC name of ethyl 4-[[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]sulfamoyl]benzoate (CID 4316078) is ethyl 4-[[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]sulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-[[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]sulfamoyl]benzoate?
The canonical SMILES for ethyl 4-[[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]sulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)NCC(c2ccc(N(C)C)cc2)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of ethyl 4-[[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]sulfamoyl]benzoate?
The InChIKey is QBLWDYONPOXPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-4-34-27(31)20-11-15-22(16-12-20)35(32,33)29-18-24(19-9-13-21(14-10-19)30(2)3)25-17-28-26-8-6-5-7-23(25)26/h5-17,24,28-29H,4,18H2,1-3H3.
What are the key properties of ethyl 4-[[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]sulfamoyl]benzoate?
ethyl 4-[[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]sulfamoyl]benzoate has a molecular weight of 491.61 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]sulfamoyl]benzoate is sourced from PubChem (CID 4316078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).