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

C28H34ClN5O7S — CID 123415689

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

4-[[2-carbamoyl-5-chloro-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indol-7-yl]amino]-2-ethylpiperidine-1-carboxylic acid (PubChem CID 123415689) has the molecular formula C28H34ClN5O7S and a molecular weight of 620.13 g/mol. Its IUPAC name is 4-[[2-carbamoyl-5-chloro-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indol-7-yl]amino]-2-ethylpiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[2-carbamoyl-5-chloro-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indol-7-yl]amino]-2-ethylpiperidine-1-carboxylic acid
• PubChem CID: 123415689
• Molecular Formula: C28H34ClN5O7S
• Molecular Weight: 620.13 g/mol
• Exact Mass: 619.19
• IUPAC Name: 4-[[2-carbamoyl-5-chloro-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indol-7-yl]amino]-2-ethylpiperidine-1-carboxylic acid
• SMILES: CCC1CC(Nc2cc(Cl)cc3c(S(=O)(=O)N4CCO[C@H](COc5ccccc5)C4)c(C(N)=O)[nH]c23)CCN1C(=O)O
• InChI: InChI=1S/C28H34ClN5O7S/c1-2-19-14-18(8-9-34(19)28(36)37)31-23-13-17(29)12-22-24(23)32-25(27(30)35)26(22)42(38,39)33-10-11-40-21(15-33)16-41-20-6-4-3-5-7-20/h3-7,12-13,18-19,21,31-32H,2,8-11,14-16H2,1H3,(H2,30,35)(H,36,37)/t18?,19?,21-/m0/s1
• InChIKey: JUHPEXWFZYECDE-GRERDSQWSA-N
• XLogP: 3.72
• TPSA: 167.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.13
LogP ≤ 5	3.72
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]-2-ethylpiperidine-1-carboxylic acid?

The IUPAC name of 4-[[2-carbamoyl-5-chloro-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indol-7-yl]amino]-2-ethylpiperidine-1-carboxylic acid (CID 123415689) is 4-[[2-carbamoyl-5-chloro-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indol-7-yl]amino]-2-ethylpiperidine-1-carboxylic 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]-2-ethylpiperidine-1-carboxylic acid?

The canonical SMILES for 4-[[2-carbamoyl-5-chloro-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indol-7-yl]amino]-2-ethylpiperidine-1-carboxylic acid is CCC1CC(Nc2cc(Cl)cc3c(S(=O)(=O)N4CCO[C@H](COc5ccccc5)C4)c(C(N)=O)[nH]c23)CCN1C(=O)O.

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

The InChIKey is JUHPEXWFZYECDE-GRERDSQWSA-N. The full InChI is InChI=1S/C28H34ClN5O7S/c1-2-19-14-18(8-9-34(19)28(36)37)31-23-13-17(29)12-22-24(23)32-25(27(30)35)26(22)42(38,39)33-10-11-40-21(15-33)16-41-20-6-4-3-5-7-20/h3-7,12-13,18-19,21,31-32H,2,8-11,14-16H2,1H3,(H2,30,35)(H,36,37)/t18?,19?,21-/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]-2-ethylpiperidine-1-carboxylic acid?

4-[[2-carbamoyl-5-chloro-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indol-7-yl]amino]-2-ethylpiperidine-1-carboxylic acid has a molecular weight of 620.13 g/mol, XLogP of 3.72, 9 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]-2-ethylpiperidine-1-carboxylic acid is sourced from PubChem (CID 123415689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).