N-[(2S)-1-[[1-(2-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide

C28H33FN4O5S — CID 69309759

About N-[(2S)-1-[[1-(2-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide

N-[(2S)-1-[[1-(2-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide (PubChem CID 69309759) has the molecular formula C28H33FN4O5S and a molecular weight of 556.66 g/mol. Its IUPAC name is N-[(2S)-1-[[1-(2-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[1-(2-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide
• PubChem CID: 69309759
• Molecular Formula: C28H33FN4O5S
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.22
• IUPAC Name: N-[(2S)-1-[[1-(2-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)c1cc2ccccc2n1C)C(=O)NC1CCCN(S(=O)(=O)c2ccccc2F)CC1=O
• InChI: InChI=1S/C28H33FN4O5S/c1-18(2)15-22(31-28(36)24-16-19-9-4-6-12-23(19)32(24)3)27(35)30-21-11-8-14-33(17-25(21)34)39(37,38)26-13-7-5-10-20(26)29/h4-7,9-10,12-13,16,18,21-22H,8,11,14-15,17H2,1-3H3,(H,30,35)(H,31,36)/t21?,22-/m0/s1
• InChIKey: XZBWHONKFXNAGF-KEKNWZKVSA-N
• XLogP: 3.00
• TPSA: 117.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[1-(2-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[1-(2-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide (CID 69309759) is N-[(2S)-1-[[1-(2-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[1-(2-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[1-(2-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide is CC(C)C[C@H](NC(=O)c1cc2ccccc2n1C)C(=O)NC1CCCN(S(=O)(=O)c2ccccc2F)CC1=O.

What is the InChIKey of N-[(2S)-1-[[1-(2-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide?

The InChIKey is XZBWHONKFXNAGF-KEKNWZKVSA-N. The full InChI is InChI=1S/C28H33FN4O5S/c1-18(2)15-22(31-28(36)24-16-19-9-4-6-12-23(19)32(24)3)27(35)30-21-11-8-14-33(17-25(21)34)39(37,38)26-13-7-5-10-20(26)29/h4-7,9-10,12-13,16,18,21-22H,8,11,14-15,17H2,1-3H3,(H,30,35)(H,31,36)/t21?,22-/m0/s1.

What are the key properties of N-[(2S)-1-[[1-(2-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide?

N-[(2S)-1-[[1-(2-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide has a molecular weight of 556.66 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[1-(2-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 69309759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).