5-bromo-3-pyrrolidin-1-ylsulfonyl-N-(1,3-thiazol-2-ylmethyl)-1H-indole-2-carboxamide

C17H17BrN4O3S2 — CID 15604947

IUPAC5-bromo-3-pyrrolidin-1-ylsulfonyl-N-(1,3-thiazol-2-ylmethyl)-1H-indole-2-carboxamide
SMILESO=C(NCc1nccs1)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCCC1
InChIInChI=1S/C17H17BrN4O3S2/c18-11-3-4-13-12(9-11)16(27(24,25)22-6-1-2-7-22)15(21-13)17(23)20-10-14-19-5-8-26-14/h3-5,8-9,21H,1-2,6-7,10H2,(H,20,23)
InChIKeyWFANHWFYMZGLSS-UHFFFAOYSA-N
MW469.39 g/mol
LogP3.10
Rot. Bonds5

About 5-bromo-3-pyrrolidin-1-ylsulfonyl-N-(1,3-thiazol-2-ylmethyl)-1H-indole-2-carboxamide

5-bromo-3-pyrrolidin-1-ylsulfonyl-N-(1,3-thiazol-2-ylmethyl)-1H-indole-2-carboxamide (PubChem CID 15604947) has the molecular formula C17H17BrN4O3S2 and a molecular weight of 469.39 g/mol. Its IUPAC name is 5-bromo-3-pyrrolidin-1-ylsulfonyl-N-(1,3-thiazol-2-ylmethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-bromo-3-pyrrolidin-1-ylsulfonyl-N-(1,3-thiazol-2-ylmethyl)-1H-indole-2-carboxamide
PubChem CID15604947
Molecular FormulaC17H17BrN4O3S2
Molecular Weight469.39 g/mol
Exact Mass467.99
IUPAC Name5-bromo-3-pyrrolidin-1-ylsulfonyl-N-(1,3-thiazol-2-ylmethyl)-1H-indole-2-carboxamide
SMILESO=C(NCc1nccs1)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCCC1
InChIInChI=1S/C17H17BrN4O3S2/c18-11-3-4-13-12(9-11)16(27(24,25)22-6-1-2-7-22)15(21-13)17(23)20-10-14-19-5-8-26-14/h3-5,8-9,21H,1-2,6-7,10H2,(H,20,23)
InChIKeyWFANHWFYMZGLSS-UHFFFAOYSA-N
XLogP3.10
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-pyrrolidin-1-ylsulfonyl-N-(1,3-thiazol-2-ylmethyl)-1H-indole-2-carboxamide?
The IUPAC name of 5-bromo-3-pyrrolidin-1-ylsulfonyl-N-(1,3-thiazol-2-ylmethyl)-1H-indole-2-carboxamide (CID 15604947) is 5-bromo-3-pyrrolidin-1-ylsulfonyl-N-(1,3-thiazol-2-ylmethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 5-bromo-3-pyrrolidin-1-ylsulfonyl-N-(1,3-thiazol-2-ylmethyl)-1H-indole-2-carboxamide?
The canonical SMILES for 5-bromo-3-pyrrolidin-1-ylsulfonyl-N-(1,3-thiazol-2-ylmethyl)-1H-indole-2-carboxamide is O=C(NCc1nccs1)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCCC1.
What is the InChIKey of 5-bromo-3-pyrrolidin-1-ylsulfonyl-N-(1,3-thiazol-2-ylmethyl)-1H-indole-2-carboxamide?
The InChIKey is WFANHWFYMZGLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O3S2/c18-11-3-4-13-12(9-11)16(27(24,25)22-6-1-2-7-22)15(21-13)17(23)20-10-14-19-5-8-26-14/h3-5,8-9,21H,1-2,6-7,10H2,(H,20,23).
What are the key properties of 5-bromo-3-pyrrolidin-1-ylsulfonyl-N-(1,3-thiazol-2-ylmethyl)-1H-indole-2-carboxamide?
5-bromo-3-pyrrolidin-1-ylsulfonyl-N-(1,3-thiazol-2-ylmethyl)-1H-indole-2-carboxamide has a molecular weight of 469.39 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-pyrrolidin-1-ylsulfonyl-N-(1,3-thiazol-2-ylmethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 15604947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).