methyl 5-[butyl-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]amino]-5-oxopentanoate

C30H39N3O5 — CID 42778564

About methyl 5-[butyl-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]amino]-5-oxopentanoate

methyl 5-[butyl-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]amino]-5-oxopentanoate (PubChem CID 42778564) has the molecular formula C30H39N3O5 and a molecular weight of 521.66 g/mol. Its IUPAC name is methyl 5-[butyl-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl 5-[butyl-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]amino]-5-oxopentanoate
• PubChem CID: 42778564
• Molecular Formula: C30H39N3O5
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.29
• IUPAC Name: methyl 5-[butyl-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]amino]-5-oxopentanoate
• SMILES: CCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1OC)C(=O)CCCC(=O)OC
• InChI: InChI=1S/C30H39N3O5/c1-4-5-18-32(28(34)15-10-16-30(36)38-3)22-29(35)33(21-24-11-6-9-14-27(24)37-2)19-17-23-20-31-26-13-8-7-12-25(23)26/h6-9,11-14,20,31H,4-5,10,15-19,21-22H2,1-3H3
• InChIKey: NKYHVJLHLUPWGU-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 91.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 5-[butyl-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]amino]-5-oxopentanoate?

The IUPAC name of methyl 5-[butyl-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]amino]-5-oxopentanoate (CID 42778564) is methyl 5-[butyl-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]amino]-5-oxopentanoate.

What is the SMILES notation for methyl 5-[butyl-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]amino]-5-oxopentanoate?

The canonical SMILES for methyl 5-[butyl-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]amino]-5-oxopentanoate is CCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1OC)C(=O)CCCC(=O)OC.

What is the InChIKey of methyl 5-[butyl-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]amino]-5-oxopentanoate?

The InChIKey is NKYHVJLHLUPWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O5/c1-4-5-18-32(28(34)15-10-16-30(36)38-3)22-29(35)33(21-24-11-6-9-14-27(24)37-2)19-17-23-20-31-26-13-8-7-12-25(23)26/h6-9,11-14,20,31H,4-5,10,15-19,21-22H2,1-3H3.

What are the key properties of methyl 5-[butyl-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]amino]-5-oxopentanoate?

methyl 5-[butyl-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]amino]-5-oxopentanoate has a molecular weight of 521.66 g/mol, XLogP of 4.72, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[butyl-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]amino]-5-oxopentanoate is sourced from PubChem (CID 42778564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).