5-bromo-N-(pyridin-4-ylmethyl)-3-pyrrolidin-1-ylsulfonyl-1H-indole-2-carboxamide

C19H19BrN4O3S — CID 15605086

IUPAC5-bromo-N-(pyridin-4-ylmethyl)-3-pyrrolidin-1-ylsulfonyl-1H-indole-2-carboxamide
SMILESO=C(NCc1ccncc1)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCCC1
InChIInChI=1S/C19H19BrN4O3S/c20-14-3-4-16-15(11-14)18(28(26,27)24-9-1-2-10-24)17(23-16)19(25)22-12-13-5-7-21-8-6-13/h3-8,11,23H,1-2,9-10,12H2,(H,22,25)
InChIKeyXPQJLGCHNKJKLR-UHFFFAOYSA-N
MW463.36 g/mol
LogP3.04
Rot. Bonds5

About 5-bromo-N-(pyridin-4-ylmethyl)-3-pyrrolidin-1-ylsulfonyl-1H-indole-2-carboxamide

5-bromo-N-(pyridin-4-ylmethyl)-3-pyrrolidin-1-ylsulfonyl-1H-indole-2-carboxamide (PubChem CID 15605086) has the molecular formula C19H19BrN4O3S and a molecular weight of 463.36 g/mol. Its IUPAC name is 5-bromo-N-(pyridin-4-ylmethyl)-3-pyrrolidin-1-ylsulfonyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(pyridin-4-ylmethyl)-3-pyrrolidin-1-ylsulfonyl-1H-indole-2-carboxamide
PubChem CID15605086
Molecular FormulaC19H19BrN4O3S
Molecular Weight463.36 g/mol
Exact Mass462.04
IUPAC Name5-bromo-N-(pyridin-4-ylmethyl)-3-pyrrolidin-1-ylsulfonyl-1H-indole-2-carboxamide
SMILESO=C(NCc1ccncc1)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCCC1
InChIInChI=1S/C19H19BrN4O3S/c20-14-3-4-16-15(11-14)18(28(26,27)24-9-1-2-10-24)17(23-16)19(25)22-12-13-5-7-21-8-6-13/h3-8,11,23H,1-2,9-10,12H2,(H,22,25)
InChIKeyXPQJLGCHNKJKLR-UHFFFAOYSA-N
XLogP3.04
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(pyridin-4-ylmethyl)-3-pyrrolidin-1-ylsulfonyl-1H-indole-2-carboxamide?
The IUPAC name of 5-bromo-N-(pyridin-4-ylmethyl)-3-pyrrolidin-1-ylsulfonyl-1H-indole-2-carboxamide (CID 15605086) is 5-bromo-N-(pyridin-4-ylmethyl)-3-pyrrolidin-1-ylsulfonyl-1H-indole-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(pyridin-4-ylmethyl)-3-pyrrolidin-1-ylsulfonyl-1H-indole-2-carboxamide?
The canonical SMILES for 5-bromo-N-(pyridin-4-ylmethyl)-3-pyrrolidin-1-ylsulfonyl-1H-indole-2-carboxamide is O=C(NCc1ccncc1)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCCC1.
What is the InChIKey of 5-bromo-N-(pyridin-4-ylmethyl)-3-pyrrolidin-1-ylsulfonyl-1H-indole-2-carboxamide?
The InChIKey is XPQJLGCHNKJKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O3S/c20-14-3-4-16-15(11-14)18(28(26,27)24-9-1-2-10-24)17(23-16)19(25)22-12-13-5-7-21-8-6-13/h3-8,11,23H,1-2,9-10,12H2,(H,22,25).
What are the key properties of 5-bromo-N-(pyridin-4-ylmethyl)-3-pyrrolidin-1-ylsulfonyl-1H-indole-2-carboxamide?
5-bromo-N-(pyridin-4-ylmethyl)-3-pyrrolidin-1-ylsulfonyl-1H-indole-2-carboxamide has a molecular weight of 463.36 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(pyridin-4-ylmethyl)-3-pyrrolidin-1-ylsulfonyl-1H-indole-2-carboxamide is sourced from PubChem (CID 15605086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).