N-[4-[3-anilino-4-oxo-6-(propan-2-ylsulfonylmethyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]morpholine-4-carboxamide

C28H33N5O5S — CID 134563143

About N-[4-[3-anilino-4-oxo-6-(propan-2-ylsulfonylmethyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]morpholine-4-carboxamide

N-[4-[3-anilino-4-oxo-6-(propan-2-ylsulfonylmethyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]morpholine-4-carboxamide (PubChem CID 134563143) has the molecular formula C28H33N5O5S and a molecular weight of 551.67 g/mol. Its IUPAC name is N-[4-[3-anilino-4-oxo-6-(propan-2-ylsulfonylmethyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[3-anilino-4-oxo-6-(propan-2-ylsulfonylmethyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]morpholine-4-carboxamide
• PubChem CID: 134563143
• Molecular Formula: C28H33N5O5S
• Molecular Weight: 551.67 g/mol
• Exact Mass: 551.22
• IUPAC Name: N-[4-[3-anilino-4-oxo-6-(propan-2-ylsulfonylmethyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]morpholine-4-carboxamide
• SMILES: CC(C)S(=O)(=O)CC1CC(=O)c2c([nH]c(-c3ccnc(NC(=O)N4CCOCC4)c3)c2Nc2ccccc2)C1
• InChI: InChI=1S/C28H33N5O5S/c1-18(2)39(36,37)17-19-14-22-25(23(34)15-19)27(30-21-6-4-3-5-7-21)26(31-22)20-8-9-29-24(16-20)32-28(35)33-10-12-38-13-11-33/h3-9,16,18-19,30-31H,10-15,17H2,1-2H3,(H,29,32,35)
• InChIKey: PROVDZGNODBBRG-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 133.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.67
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-anilino-4-oxo-6-(propan-2-ylsulfonylmethyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]morpholine-4-carboxamide?

The IUPAC name of N-[4-[3-anilino-4-oxo-6-(propan-2-ylsulfonylmethyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]morpholine-4-carboxamide (CID 134563143) is N-[4-[3-anilino-4-oxo-6-(propan-2-ylsulfonylmethyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]morpholine-4-carboxamide.

What is the SMILES notation for N-[4-[3-anilino-4-oxo-6-(propan-2-ylsulfonylmethyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]morpholine-4-carboxamide?

The canonical SMILES for N-[4-[3-anilino-4-oxo-6-(propan-2-ylsulfonylmethyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]morpholine-4-carboxamide is CC(C)S(=O)(=O)CC1CC(=O)c2c([nH]c(-c3ccnc(NC(=O)N4CCOCC4)c3)c2Nc2ccccc2)C1.

What is the InChIKey of N-[4-[3-anilino-4-oxo-6-(propan-2-ylsulfonylmethyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]morpholine-4-carboxamide?

The InChIKey is PROVDZGNODBBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O5S/c1-18(2)39(36,37)17-19-14-22-25(23(34)15-19)27(30-21-6-4-3-5-7-21)26(31-22)20-8-9-29-24(16-20)32-28(35)33-10-12-38-13-11-33/h3-9,16,18-19,30-31H,10-15,17H2,1-2H3,(H,29,32,35).

What are the key properties of N-[4-[3-anilino-4-oxo-6-(propan-2-ylsulfonylmethyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]morpholine-4-carboxamide?

N-[4-[3-anilino-4-oxo-6-(propan-2-ylsulfonylmethyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]morpholine-4-carboxamide has a molecular weight of 551.67 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-anilino-4-oxo-6-(propan-2-ylsulfonylmethyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]morpholine-4-carboxamide is sourced from PubChem (CID 134563143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).