ethyl 4-[3-[3-(3-chloropropoxy)-4-(4-ethyl-N-methylanilino)benzoyl]indol-1-yl]butanoate

C33H37ClN2O4 — CID 70231611

About ethyl 4-[3-[3-(3-chloropropoxy)-4-(4-ethyl-N-methylanilino)benzoyl]indol-1-yl]butanoate

ethyl 4-[3-[3-(3-chloropropoxy)-4-(4-ethyl-N-methylanilino)benzoyl]indol-1-yl]butanoate (PubChem CID 70231611) has the molecular formula C33H37ClN2O4 and a molecular weight of 561.12 g/mol. Its IUPAC name is ethyl 4-[3-[3-(3-chloropropoxy)-4-(4-ethyl-N-methylanilino)benzoyl]indol-1-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[3-[3-(3-chloropropoxy)-4-(4-ethyl-N-methylanilino)benzoyl]indol-1-yl]butanoate
• PubChem CID: 70231611
• Molecular Formula: C33H37ClN2O4
• Molecular Weight: 561.12 g/mol
• Exact Mass: 560.24
• IUPAC Name: ethyl 4-[3-[3-(3-chloropropoxy)-4-(4-ethyl-N-methylanilino)benzoyl]indol-1-yl]butanoate
• SMILES: CCOC(=O)CCCn1cc(C(=O)c2ccc(N(C)c3ccc(CC)cc3)c(OCCCCl)c2)c2ccccc21
• InChI: InChI=1S/C33H37ClN2O4/c1-4-24-13-16-26(17-14-24)35(3)30-18-15-25(22-31(30)40-21-9-19-34)33(38)28-23-36(20-8-12-32(37)39-5-2)29-11-7-6-10-27(28)29/h6-7,10-11,13-18,22-23H,4-5,8-9,12,19-21H2,1-3H3
• InChIKey: NFGVLGKFJSWRFK-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 60.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.12
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[3-(3-chloropropoxy)-4-(4-ethyl-N-methylanilino)benzoyl]indol-1-yl]butanoate?

The IUPAC name of ethyl 4-[3-[3-(3-chloropropoxy)-4-(4-ethyl-N-methylanilino)benzoyl]indol-1-yl]butanoate (CID 70231611) is ethyl 4-[3-[3-(3-chloropropoxy)-4-(4-ethyl-N-methylanilino)benzoyl]indol-1-yl]butanoate.

What is the SMILES notation for ethyl 4-[3-[3-(3-chloropropoxy)-4-(4-ethyl-N-methylanilino)benzoyl]indol-1-yl]butanoate?

The canonical SMILES for ethyl 4-[3-[3-(3-chloropropoxy)-4-(4-ethyl-N-methylanilino)benzoyl]indol-1-yl]butanoate is CCOC(=O)CCCn1cc(C(=O)c2ccc(N(C)c3ccc(CC)cc3)c(OCCCCl)c2)c2ccccc21.

What is the InChIKey of ethyl 4-[3-[3-(3-chloropropoxy)-4-(4-ethyl-N-methylanilino)benzoyl]indol-1-yl]butanoate?

The InChIKey is NFGVLGKFJSWRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN2O4/c1-4-24-13-16-26(17-14-24)35(3)30-18-15-25(22-31(30)40-21-9-19-34)33(38)28-23-36(20-8-12-32(37)39-5-2)29-11-7-6-10-27(28)29/h6-7,10-11,13-18,22-23H,4-5,8-9,12,19-21H2,1-3H3.

What are the key properties of ethyl 4-[3-[3-(3-chloropropoxy)-4-(4-ethyl-N-methylanilino)benzoyl]indol-1-yl]butanoate?

ethyl 4-[3-[3-(3-chloropropoxy)-4-(4-ethyl-N-methylanilino)benzoyl]indol-1-yl]butanoate has a molecular weight of 561.12 g/mol, XLogP of 7.55, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[3-(3-chloropropoxy)-4-(4-ethyl-N-methylanilino)benzoyl]indol-1-yl]butanoate is sourced from PubChem (CID 70231611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).