ethyl 4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-2-(cyclohexylamino)butanoate

C31H38ClN3O5 — CID 69312569

About ethyl 4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-2-(cyclohexylamino)butanoate

ethyl 4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-2-(cyclohexylamino)butanoate (PubChem CID 69312569) has the molecular formula C31H38ClN3O5 and a molecular weight of 568.11 g/mol. Its IUPAC name is ethyl 4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-2-(cyclohexylamino)butanoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-2-(cyclohexylamino)butanoate
• PubChem CID: 69312569
• Molecular Formula: C31H38ClN3O5
• Molecular Weight: 568.11 g/mol
• Exact Mass: 567.25
• IUPAC Name: ethyl 4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-2-(cyclohexylamino)butanoate
• SMILES: CCOC(=O)C(CCNC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12)NC1CCCCC1
• InChI: InChI=1S/C31H38ClN3O5/c1-4-40-31(38)27(34-23-8-6-5-7-9-23)16-17-33-29(36)19-25-20(2)35(28-15-14-24(39-3)18-26(25)28)30(37)21-10-12-22(32)13-11-21/h10-15,18,23,27,34H,4-9,16-17,19H2,1-3H3,(H,33,36)
• InChIKey: WKSGZIUDGBXAHO-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.11
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-2-(cyclohexylamino)butanoate?

The IUPAC name of ethyl 4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-2-(cyclohexylamino)butanoate (CID 69312569) is ethyl 4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-2-(cyclohexylamino)butanoate.

What is the SMILES notation for ethyl 4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-2-(cyclohexylamino)butanoate?

The canonical SMILES for ethyl 4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-2-(cyclohexylamino)butanoate is CCOC(=O)C(CCNC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12)NC1CCCCC1.

What is the InChIKey of ethyl 4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-2-(cyclohexylamino)butanoate?

The InChIKey is WKSGZIUDGBXAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN3O5/c1-4-40-31(38)27(34-23-8-6-5-7-9-23)16-17-33-29(36)19-25-20(2)35(28-15-14-24(39-3)18-26(25)28)30(37)21-10-12-22(32)13-11-21/h10-15,18,23,27,34H,4-9,16-17,19H2,1-3H3,(H,33,36).

What are the key properties of ethyl 4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-2-(cyclohexylamino)butanoate?

ethyl 4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-2-(cyclohexylamino)butanoate has a molecular weight of 568.11 g/mol, XLogP of 5.20, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-2-(cyclohexylamino)butanoate is sourced from PubChem (CID 69312569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).