ethyl 3-chloro-5-[2-phenylethyl-(2-piperazin-1-ylphenyl)sulfamoyl]-1H-indole-2-carboxylate

C29H31ClN4O4S — CID 166065095

IUPACethyl 3-chloro-5-[2-phenylethyl-(2-piperazin-1-ylphenyl)sulfamoyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(S(=O)(=O)N(CCc3ccccc3)c3ccccc3N3CCNCC3)cc2c1Cl
InChIInChI=1S/C29H31ClN4O4S/c1-2-38-29(35)28-27(30)23-20-22(12-13-24(23)32-28)39(36,37)34(17-14-21-8-4-3-5-9-21)26-11-7-6-10-25(26)33-18-15-31-16-19-33/h3-13,20,31-32H,2,14-19H2,1H3
InChIKeyPDEHQMXVXFWHFI-UHFFFAOYSA-N
MW567.11 g/mol
LogP4.85
Rot. Bonds9

About ethyl 3-chloro-5-[2-phenylethyl-(2-piperazin-1-ylphenyl)sulfamoyl]-1H-indole-2-carboxylate

ethyl 3-chloro-5-[2-phenylethyl-(2-piperazin-1-ylphenyl)sulfamoyl]-1H-indole-2-carboxylate (PubChem CID 166065095) has the molecular formula C29H31ClN4O4S and a molecular weight of 567.11 g/mol. Its IUPAC name is ethyl 3-chloro-5-[2-phenylethyl-(2-piperazin-1-ylphenyl)sulfamoyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-chloro-5-[2-phenylethyl-(2-piperazin-1-ylphenyl)sulfamoyl]-1H-indole-2-carboxylate
PubChem CID166065095
Molecular FormulaC29H31ClN4O4S
Molecular Weight567.11 g/mol
Exact Mass566.18
IUPAC Nameethyl 3-chloro-5-[2-phenylethyl-(2-piperazin-1-ylphenyl)sulfamoyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(S(=O)(=O)N(CCc3ccccc3)c3ccccc3N3CCNCC3)cc2c1Cl
InChIInChI=1S/C29H31ClN4O4S/c1-2-38-29(35)28-27(30)23-20-22(12-13-24(23)32-28)39(36,37)34(17-14-21-8-4-3-5-9-21)26-11-7-6-10-25(26)33-18-15-31-16-19-33/h3-13,20,31-32H,2,14-19H2,1H3
InChIKeyPDEHQMXVXFWHFI-UHFFFAOYSA-N
XLogP4.85
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.11
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-5-[2-phenylethyl-(2-piperazin-1-ylphenyl)sulfamoyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-chloro-5-[2-phenylethyl-(2-piperazin-1-ylphenyl)sulfamoyl]-1H-indole-2-carboxylate (CID 166065095) is ethyl 3-chloro-5-[2-phenylethyl-(2-piperazin-1-ylphenyl)sulfamoyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-chloro-5-[2-phenylethyl-(2-piperazin-1-ylphenyl)sulfamoyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-chloro-5-[2-phenylethyl-(2-piperazin-1-ylphenyl)sulfamoyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(S(=O)(=O)N(CCc3ccccc3)c3ccccc3N3CCNCC3)cc2c1Cl.
What is the InChIKey of ethyl 3-chloro-5-[2-phenylethyl-(2-piperazin-1-ylphenyl)sulfamoyl]-1H-indole-2-carboxylate?
The InChIKey is PDEHQMXVXFWHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O4S/c1-2-38-29(35)28-27(30)23-20-22(12-13-24(23)32-28)39(36,37)34(17-14-21-8-4-3-5-9-21)26-11-7-6-10-25(26)33-18-15-31-16-19-33/h3-13,20,31-32H,2,14-19H2,1H3.
What are the key properties of ethyl 3-chloro-5-[2-phenylethyl-(2-piperazin-1-ylphenyl)sulfamoyl]-1H-indole-2-carboxylate?
ethyl 3-chloro-5-[2-phenylethyl-(2-piperazin-1-ylphenyl)sulfamoyl]-1H-indole-2-carboxylate has a molecular weight of 567.11 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-5-[2-phenylethyl-(2-piperazin-1-ylphenyl)sulfamoyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 166065095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).