3-(4-bromophenyl)-3-(carbamoylamino)-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]propanamide

C28H29BrN4O4 — CID 42953418

About 3-(4-bromophenyl)-3-(carbamoylamino)-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]propanamide

3-(4-bromophenyl)-3-(carbamoylamino)-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]propanamide (PubChem CID 42953418) has the molecular formula C28H29BrN4O4 and a molecular weight of 565.47 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-(carbamoylamino)-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]propanamide.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-3-(carbamoylamino)-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]propanamide
• PubChem CID: 42953418
• Molecular Formula: C28H29BrN4O4
• Molecular Weight: 565.47 g/mol
• Exact Mass: 564.14
• IUPAC Name: 3-(4-bromophenyl)-3-(carbamoylamino)-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]propanamide
• SMILES: COc1cccc(C(CNC(=O)CC(NC(N)=O)c2ccc(Br)cc2)c2c[nH]c3ccccc23)c1OC
• InChI: InChI=1S/C28H29BrN4O4/c1-36-25-9-5-7-20(27(25)37-2)22(21-15-31-23-8-4-3-6-19(21)23)16-32-26(34)14-24(33-28(30)35)17-10-12-18(29)13-11-17/h3-13,15,22,24,31H,14,16H2,1-2H3,(H,32,34)(H3,30,33,35)
• InChIKey: LHQIKJPPJRFIAL-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 118.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.47
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3-(carbamoylamino)-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]propanamide?

The IUPAC name of 3-(4-bromophenyl)-3-(carbamoylamino)-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]propanamide (CID 42953418) is 3-(4-bromophenyl)-3-(carbamoylamino)-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]propanamide.

What is the SMILES notation for 3-(4-bromophenyl)-3-(carbamoylamino)-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]propanamide?

The canonical SMILES for 3-(4-bromophenyl)-3-(carbamoylamino)-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]propanamide is COc1cccc(C(CNC(=O)CC(NC(N)=O)c2ccc(Br)cc2)c2c[nH]c3ccccc23)c1OC.

What is the InChIKey of 3-(4-bromophenyl)-3-(carbamoylamino)-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]propanamide?

The InChIKey is LHQIKJPPJRFIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN4O4/c1-36-25-9-5-7-20(27(25)37-2)22(21-15-31-23-8-4-3-6-19(21)23)16-32-26(34)14-24(33-28(30)35)17-10-12-18(29)13-11-17/h3-13,15,22,24,31H,14,16H2,1-2H3,(H,32,34)(H3,30,33,35).

What are the key properties of 3-(4-bromophenyl)-3-(carbamoylamino)-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]propanamide?

3-(4-bromophenyl)-3-(carbamoylamino)-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]propanamide has a molecular weight of 565.47 g/mol, XLogP of 5.00, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-3-(carbamoylamino)-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]propanamide is sourced from PubChem (CID 42953418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).