5-[(4-tert-butylphenyl)sulfonylamino]-1-ethyl-N-(2-morpholin-4-ylethyl)indole-2-carboxamide

C27H36N4O4S — CID 83282650

IUPAC5-[(4-tert-butylphenyl)sulfonylamino]-1-ethyl-N-(2-morpholin-4-ylethyl)indole-2-carboxamide
SMILESCCn1c(C(=O)NCCN2CCOCC2)cc2cc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ccc21
InChIInChI=1S/C27H36N4O4S/c1-5-31-24-11-8-22(29-36(33,34)23-9-6-21(7-10-23)27(2,3)4)18-20(24)19-25(31)26(32)28-12-13-30-14-16-35-17-15-30/h6-11,18-19,29H,5,12-17H2,1-4H3,(H,28,32)
InChIKeyRKLXBGQAAAWVGF-UHFFFAOYSA-N
MW512.68 g/mol
LogP3.82
Rot. Bonds8

About 5-[(4-tert-butylphenyl)sulfonylamino]-1-ethyl-N-(2-morpholin-4-ylethyl)indole-2-carboxamide

5-[(4-tert-butylphenyl)sulfonylamino]-1-ethyl-N-(2-morpholin-4-ylethyl)indole-2-carboxamide (PubChem CID 83282650) has the molecular formula C27H36N4O4S and a molecular weight of 512.68 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)sulfonylamino]-1-ethyl-N-(2-morpholin-4-ylethyl)indole-2-carboxamide.

Molecular Properties

Compound Name5-[(4-tert-butylphenyl)sulfonylamino]-1-ethyl-N-(2-morpholin-4-ylethyl)indole-2-carboxamide
PubChem CID83282650
Molecular FormulaC27H36N4O4S
Molecular Weight512.68 g/mol
Exact Mass512.25
IUPAC Name5-[(4-tert-butylphenyl)sulfonylamino]-1-ethyl-N-(2-morpholin-4-ylethyl)indole-2-carboxamide
SMILESCCn1c(C(=O)NCCN2CCOCC2)cc2cc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ccc21
InChIInChI=1S/C27H36N4O4S/c1-5-31-24-11-8-22(29-36(33,34)23-9-6-21(7-10-23)27(2,3)4)18-20(24)19-25(31)26(32)28-12-13-30-14-16-35-17-15-30/h6-11,18-19,29H,5,12-17H2,1-4H3,(H,28,32)
InChIKeyRKLXBGQAAAWVGF-UHFFFAOYSA-N
XLogP3.82
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.68
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenyl)sulfonylamino]-1-ethyl-N-(2-morpholin-4-ylethyl)indole-2-carboxamide?
The IUPAC name of 5-[(4-tert-butylphenyl)sulfonylamino]-1-ethyl-N-(2-morpholin-4-ylethyl)indole-2-carboxamide (CID 83282650) is 5-[(4-tert-butylphenyl)sulfonylamino]-1-ethyl-N-(2-morpholin-4-ylethyl)indole-2-carboxamide.
What is the SMILES notation for 5-[(4-tert-butylphenyl)sulfonylamino]-1-ethyl-N-(2-morpholin-4-ylethyl)indole-2-carboxamide?
The canonical SMILES for 5-[(4-tert-butylphenyl)sulfonylamino]-1-ethyl-N-(2-morpholin-4-ylethyl)indole-2-carboxamide is CCn1c(C(=O)NCCN2CCOCC2)cc2cc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ccc21.
What is the InChIKey of 5-[(4-tert-butylphenyl)sulfonylamino]-1-ethyl-N-(2-morpholin-4-ylethyl)indole-2-carboxamide?
The InChIKey is RKLXBGQAAAWVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4S/c1-5-31-24-11-8-22(29-36(33,34)23-9-6-21(7-10-23)27(2,3)4)18-20(24)19-25(31)26(32)28-12-13-30-14-16-35-17-15-30/h6-11,18-19,29H,5,12-17H2,1-4H3,(H,28,32).
What are the key properties of 5-[(4-tert-butylphenyl)sulfonylamino]-1-ethyl-N-(2-morpholin-4-ylethyl)indole-2-carboxamide?
5-[(4-tert-butylphenyl)sulfonylamino]-1-ethyl-N-(2-morpholin-4-ylethyl)indole-2-carboxamide has a molecular weight of 512.68 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylphenyl)sulfonylamino]-1-ethyl-N-(2-morpholin-4-ylethyl)indole-2-carboxamide is sourced from PubChem (CID 83282650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).