2,4-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propylbenzamide

C30H31Cl2N3O3 — CID 5085337

About 2,4-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propylbenzamide

2,4-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propylbenzamide (PubChem CID 5085337) has the molecular formula C30H31Cl2N3O3 and a molecular weight of 552.50 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propylbenzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propylbenzamide
• PubChem CID: 5085337
• Molecular Formula: C30H31Cl2N3O3
• Molecular Weight: 552.50 g/mol
• Exact Mass: 551.17
• IUPAC Name: 2,4-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propylbenzamide
• SMILES: CCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1OC)C(=O)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C30H31Cl2N3O3/c1-3-15-35(30(37)25-13-12-23(31)17-26(25)32)20-29(36)34(19-22-8-4-7-11-28(22)38-2)16-14-21-18-33-27-10-6-5-9-24(21)27/h4-13,17-18,33H,3,14-16,19-20H2,1-2H3
• InChIKey: JSNFJSZSVRANDR-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 65.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.50
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propylbenzamide?

The IUPAC name of 2,4-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propylbenzamide (CID 5085337) is 2,4-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propylbenzamide.

What is the SMILES notation for 2,4-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propylbenzamide?

The canonical SMILES for 2,4-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propylbenzamide is CCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1OC)C(=O)c1ccc(Cl)cc1Cl.

What is the InChIKey of 2,4-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propylbenzamide?

The InChIKey is JSNFJSZSVRANDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N3O3/c1-3-15-35(30(37)25-13-12-23(31)17-26(25)32)20-29(36)34(19-22-8-4-7-11-28(22)38-2)16-14-21-18-33-27-10-6-5-9-24(21)27/h4-13,17-18,33H,3,14-16,19-20H2,1-2H3.

What are the key properties of 2,4-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propylbenzamide?

2,4-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propylbenzamide has a molecular weight of 552.50 g/mol, XLogP of 6.61, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propylbenzamide is sourced from PubChem (CID 5085337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).