methyl 2-[butyl-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]propanoate

C27H33Cl2N3O3 — CID 46128598

About methyl 2-[butyl-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]propanoate

methyl 2-[butyl-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]propanoate (PubChem CID 46128598) has the molecular formula C27H33Cl2N3O3 and a molecular weight of 518.49 g/mol. Its IUPAC name is methyl 2-[butyl-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 2-[butyl-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]propanoate
• PubChem CID: 46128598
• Molecular Formula: C27H33Cl2N3O3
• Molecular Weight: 518.49 g/mol
• Exact Mass: 517.19
• IUPAC Name: methyl 2-[butyl-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]propanoate
• SMILES: CCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)C(C)C(=O)OC
• InChI: InChI=1S/C27H33Cl2N3O3/c1-4-5-13-31(19(2)27(34)35-3)18-26(33)32(17-20-10-11-23(28)24(29)15-20)14-12-21-16-30-25-9-7-6-8-22(21)25/h6-11,15-16,19,30H,4-5,12-14,17-18H2,1-3H3
• InChIKey: AFKMMYVYPFSORC-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 65.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.49
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl 2-[butyl-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]propanoate?

The IUPAC name of methyl 2-[butyl-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]propanoate (CID 46128598) is methyl 2-[butyl-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]propanoate.

What is the SMILES notation for methyl 2-[butyl-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]propanoate?

The canonical SMILES for methyl 2-[butyl-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]propanoate is CCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)C(C)C(=O)OC.

What is the InChIKey of methyl 2-[butyl-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]propanoate?

The InChIKey is AFKMMYVYPFSORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2N3O3/c1-4-5-13-31(19(2)27(34)35-3)18-26(33)32(17-20-10-11-23(28)24(29)15-20)14-12-21-16-30-25-9-7-6-8-22(21)25/h6-11,15-16,19,30H,4-5,12-14,17-18H2,1-3H3.

What are the key properties of methyl 2-[butyl-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]propanoate?

methyl 2-[butyl-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]propanoate has a molecular weight of 518.49 g/mol, XLogP of 5.71, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[butyl-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]propanoate is sourced from PubChem (CID 46128598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).