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

C26H29Cl2N3O3 — CID 42796970

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

methyl 2-[cyclopropyl-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]propanoate (PubChem CID 42796970) has the molecular formula C26H29Cl2N3O3 and a molecular weight of 502.44 g/mol. Its IUPAC name is methyl 2-[cyclopropyl-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 2-[cyclopropyl-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]propanoate
• PubChem CID: 42796970
• Molecular Formula: C26H29Cl2N3O3
• Molecular Weight: 502.44 g/mol
• Exact Mass: 501.16
• IUPAC Name: methyl 2-[cyclopropyl-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]propanoate
• SMILES: COC(=O)C(C)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)C1CC1
• InChI: InChI=1S/C26H29Cl2N3O3/c1-17(26(33)34-2)31(20-8-9-20)16-25(32)30(15-18-7-10-22(27)23(28)13-18)12-11-19-14-29-24-6-4-3-5-21(19)24/h3-7,10,13-14,17,20,29H,8-9,11-12,15-16H2,1-2H3
• InChIKey: JQQDPOAAXMJPKJ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 65.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.44
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of methyl 2-[cyclopropyl-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]propanoate (CID 42796970) is methyl 2-[cyclopropyl-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]propanoate.

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

The canonical SMILES for methyl 2-[cyclopropyl-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]propanoate is COC(=O)C(C)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)C1CC1.

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

The InChIKey is JQQDPOAAXMJPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N3O3/c1-17(26(33)34-2)31(20-8-9-20)16-25(32)30(15-18-7-10-22(27)23(28)13-18)12-11-19-14-29-24-6-4-3-5-21(19)24/h3-7,10,13-14,17,20,29H,8-9,11-12,15-16H2,1-2H3.

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

methyl 2-[cyclopropyl-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]propanoate has a molecular weight of 502.44 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[cyclopropyl-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]propanoate is sourced from PubChem (CID 42796970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).