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

C28H34ClN5O7S — CID 66575136

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

ethyl 4-[[2-carbamoyl-5-chloro-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indol-7-yl]amino]piperidine-1-carboxylate (PubChem CID 66575136) has the molecular formula C28H34ClN5O7S and a molecular weight of 620.13 g/mol. Its IUPAC name is ethyl 4-[[2-carbamoyl-5-chloro-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indol-7-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[2-carbamoyl-5-chloro-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indol-7-yl]amino]piperidine-1-carboxylate
• PubChem CID: 66575136
• Molecular Formula: C28H34ClN5O7S
• Molecular Weight: 620.13 g/mol
• Exact Mass: 619.19
• IUPAC Name: ethyl 4-[[2-carbamoyl-5-chloro-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indol-7-yl]amino]piperidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC(Nc2cc(Cl)cc3c(S(=O)(=O)N4CCO[C@H](COc5ccccc5)C4)c(C(N)=O)[nH]c23)CC1
• InChI: InChI=1S/C28H34ClN5O7S/c1-2-39-28(36)33-10-8-19(9-11-33)31-23-15-18(29)14-22-24(23)32-25(27(30)35)26(22)42(37,38)34-12-13-40-21(16-34)17-41-20-6-4-3-5-7-20/h3-7,14-15,19,21,31-32H,2,8-13,16-17H2,1H3,(H2,30,35)/t21-/m0/s1
• InChIKey: AXUPVOMJDXRNOB-NRFANRHFSA-N
• XLogP: 3.42
• TPSA: 156.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.13
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[2-carbamoyl-5-chloro-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indol-7-yl]amino]piperidine-1-carboxylate (CID 66575136) is ethyl 4-[[2-carbamoyl-5-chloro-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indol-7-yl]amino]piperidine-1-carboxylate.

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

The canonical SMILES for ethyl 4-[[2-carbamoyl-5-chloro-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indol-7-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2cc(Cl)cc3c(S(=O)(=O)N4CCO[C@H](COc5ccccc5)C4)c(C(N)=O)[nH]c23)CC1.

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

The InChIKey is AXUPVOMJDXRNOB-NRFANRHFSA-N. The full InChI is InChI=1S/C28H34ClN5O7S/c1-2-39-28(36)33-10-8-19(9-11-33)31-23-15-18(29)14-22-24(23)32-25(27(30)35)26(22)42(37,38)34-12-13-40-21(16-34)17-41-20-6-4-3-5-7-20/h3-7,14-15,19,21,31-32H,2,8-13,16-17H2,1H3,(H2,30,35)/t21-/m0/s1.

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

ethyl 4-[[2-carbamoyl-5-chloro-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indol-7-yl]amino]piperidine-1-carboxylate has a molecular weight of 620.13 g/mol, XLogP of 3.42, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-carbamoyl-5-chloro-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indol-7-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 66575136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).