3,5-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide

C30H31Cl2N3O2 — CID 5097734

About 3,5-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide

3,5-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide (PubChem CID 5097734) has the molecular formula C30H31Cl2N3O2 and a molecular weight of 536.50 g/mol. Its IUPAC name is 3,5-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 3,5-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
• PubChem CID: 5097734
• Molecular Formula: C30H31Cl2N3O2
• Molecular Weight: 536.50 g/mol
• Exact Mass: 535.18
• IUPAC Name: 3,5-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
• SMILES: Cc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(C(=O)c2cc(Cl)cc(Cl)c2)C(C)C)cc1
• InChI: InChI=1S/C30H31Cl2N3O2/c1-20(2)35(30(37)24-14-25(31)16-26(32)15-24)19-29(36)34(18-22-10-8-21(3)9-11-22)13-12-23-17-33-28-7-5-4-6-27(23)28/h4-11,14-17,20,33H,12-13,18-19H2,1-3H3
• InChIKey: VNWYDYIVCBSHMJ-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.50
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?

The IUPAC name of 3,5-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide (CID 5097734) is 3,5-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide.

What is the SMILES notation for 3,5-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?

The canonical SMILES for 3,5-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide is Cc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(C(=O)c2cc(Cl)cc(Cl)c2)C(C)C)cc1.

What is the InChIKey of 3,5-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?

The InChIKey is VNWYDYIVCBSHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N3O2/c1-20(2)35(30(37)24-14-25(31)16-26(32)15-24)19-29(36)34(18-22-10-8-21(3)9-11-22)13-12-23-17-33-28-7-5-4-6-27(23)28/h4-11,14-17,20,33H,12-13,18-19H2,1-3H3.

What are the key properties of 3,5-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?

3,5-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide has a molecular weight of 536.50 g/mol, XLogP of 6.91, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 5097734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).