4-[[2-carbamoyl-5-chloro-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indol-7-yl]amino]-4-oxobutanoic acid

C24H25ClN4O8S — CID 70981055

About 4-[[2-carbamoyl-5-chloro-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indol-7-yl]amino]-4-oxobutanoic acid

4-[[2-carbamoyl-5-chloro-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indol-7-yl]amino]-4-oxobutanoic acid (PubChem CID 70981055) has the molecular formula C24H25ClN4O8S and a molecular weight of 565.00 g/mol. Its IUPAC name is 4-[[2-carbamoyl-5-chloro-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indol-7-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[2-carbamoyl-5-chloro-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indol-7-yl]amino]-4-oxobutanoic acid
• PubChem CID: 70981055
• Molecular Formula: C24H25ClN4O8S
• Molecular Weight: 565.00 g/mol
• Exact Mass: 564.11
• IUPAC Name: 4-[[2-carbamoyl-5-chloro-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indol-7-yl]amino]-4-oxobutanoic acid
• SMILES: NC(=O)c1[nH]c2c(NC(=O)CCC(=O)O)cc(Cl)cc2c1S(=O)(=O)N1CCO[C@H](COc2ccccc2)C1
• InChI: InChI=1S/C24H25ClN4O8S/c25-14-10-17-21(18(11-14)27-19(30)6-7-20(31)32)28-22(24(26)33)23(17)38(34,35)29-8-9-36-16(12-29)13-37-15-4-2-1-3-5-15/h1-5,10-11,16,28H,6-9,12-13H2,(H2,26,33)(H,27,30)(H,31,32)/t16-/m0/s1
• InChIKey: MQWZIZZCHCQAMA-INIZCTEOSA-N
• XLogP: 2.19
• TPSA: 181.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.00
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[2-carbamoyl-5-chloro-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indol-7-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[2-carbamoyl-5-chloro-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indol-7-yl]amino]-4-oxobutanoic acid (CID 70981055) is 4-[[2-carbamoyl-5-chloro-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indol-7-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[2-carbamoyl-5-chloro-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indol-7-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[2-carbamoyl-5-chloro-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indol-7-yl]amino]-4-oxobutanoic acid is NC(=O)c1[nH]c2c(NC(=O)CCC(=O)O)cc(Cl)cc2c1S(=O)(=O)N1CCO[C@H](COc2ccccc2)C1.

What is the InChIKey of 4-[[2-carbamoyl-5-chloro-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indol-7-yl]amino]-4-oxobutanoic acid?

The InChIKey is MQWZIZZCHCQAMA-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25ClN4O8S/c25-14-10-17-21(18(11-14)27-19(30)6-7-20(31)32)28-22(24(26)33)23(17)38(34,35)29-8-9-36-16(12-29)13-37-15-4-2-1-3-5-15/h1-5,10-11,16,28H,6-9,12-13H2,(H2,26,33)(H,27,30)(H,31,32)/t16-/m0/s1.

What are the key properties of 4-[[2-carbamoyl-5-chloro-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indol-7-yl]amino]-4-oxobutanoic acid?

4-[[2-carbamoyl-5-chloro-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indol-7-yl]amino]-4-oxobutanoic acid has a molecular weight of 565.00 g/mol, XLogP of 2.19, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-carbamoyl-5-chloro-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indol-7-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 70981055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).