2-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[5-(1,3-thiazol-2-ylsulfamoyl)-2-pyridinyl]butanamide

C20H19ClFN5O4S2 — CID 76587413

IUPAC2-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[5-(1,3-thiazol-2-ylsulfamoyl)-2-pyridinyl]butanamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cn1)C(CCO)N1CCc2c1ccc(F)c2Cl
InChIInChI=1S/C20H19ClFN5O4S2/c21-18-13-5-8-27(15(13)3-2-14(18)22)16(6-9-28)19(29)25-17-4-1-12(11-24-17)33(30,31)26-20-23-7-10-32-20/h1-4,7,10-11,16,28H,5-6,8-9H2,(H,23,26)(H,24,25,29)
InChIKeyRCQKXSHSPCBVCC-UHFFFAOYSA-N
MW511.99 g/mol
LogP2.88
Rot. Bonds8

About 2-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[5-(1,3-thiazol-2-ylsulfamoyl)-2-pyridinyl]butanamide

2-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[5-(1,3-thiazol-2-ylsulfamoyl)-2-pyridinyl]butanamide (PubChem CID 76587413) has the molecular formula C20H19ClFN5O4S2 and a molecular weight of 511.99 g/mol. Its IUPAC name is 2-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[5-(1,3-thiazol-2-ylsulfamoyl)-2-pyridinyl]butanamide.

Molecular Properties

Compound Name2-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[5-(1,3-thiazol-2-ylsulfamoyl)-2-pyridinyl]butanamide
PubChem CID76587413
Molecular FormulaC20H19ClFN5O4S2
Molecular Weight511.99 g/mol
Exact Mass511.06
IUPAC Name2-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[5-(1,3-thiazol-2-ylsulfamoyl)-2-pyridinyl]butanamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cn1)C(CCO)N1CCc2c1ccc(F)c2Cl
InChIInChI=1S/C20H19ClFN5O4S2/c21-18-13-5-8-27(15(13)3-2-14(18)22)16(6-9-28)19(29)25-17-4-1-12(11-24-17)33(30,31)26-20-23-7-10-32-20/h1-4,7,10-11,16,28H,5-6,8-9H2,(H,23,26)(H,24,25,29)
InChIKeyRCQKXSHSPCBVCC-UHFFFAOYSA-N
XLogP2.88
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.99
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[5-(1,3-thiazol-2-ylsulfamoyl)-2-pyridinyl]butanamide?
The IUPAC name of 2-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[5-(1,3-thiazol-2-ylsulfamoyl)-2-pyridinyl]butanamide (CID 76587413) is 2-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[5-(1,3-thiazol-2-ylsulfamoyl)-2-pyridinyl]butanamide.
What is the SMILES notation for 2-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[5-(1,3-thiazol-2-ylsulfamoyl)-2-pyridinyl]butanamide?
The canonical SMILES for 2-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[5-(1,3-thiazol-2-ylsulfamoyl)-2-pyridinyl]butanamide is O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cn1)C(CCO)N1CCc2c1ccc(F)c2Cl.
What is the InChIKey of 2-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[5-(1,3-thiazol-2-ylsulfamoyl)-2-pyridinyl]butanamide?
The InChIKey is RCQKXSHSPCBVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN5O4S2/c21-18-13-5-8-27(15(13)3-2-14(18)22)16(6-9-28)19(29)25-17-4-1-12(11-24-17)33(30,31)26-20-23-7-10-32-20/h1-4,7,10-11,16,28H,5-6,8-9H2,(H,23,26)(H,24,25,29).
What are the key properties of 2-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[5-(1,3-thiazol-2-ylsulfamoyl)-2-pyridinyl]butanamide?
2-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[5-(1,3-thiazol-2-ylsulfamoyl)-2-pyridinyl]butanamide has a molecular weight of 511.99 g/mol, XLogP of 2.88, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[5-(1,3-thiazol-2-ylsulfamoyl)-2-pyridinyl]butanamide is sourced from PubChem (CID 76587413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).