N-[(2-chlorophenyl)methyl]-2-[[2-(3-cyclohexyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanamide

C30H34ClN5O4 — CID 19074519

About N-[(2-chlorophenyl)methyl]-2-[[2-(3-cyclohexyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanamide

N-[(2-chlorophenyl)methyl]-2-[[2-(3-cyclohexyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanamide (PubChem CID 19074519) has the molecular formula C30H34ClN5O4 and a molecular weight of 564.09 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[[2-(3-cyclohexyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-2-[[2-(3-cyclohexyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanamide
• PubChem CID: 19074519
• Molecular Formula: C30H34ClN5O4
• Molecular Weight: 564.09 g/mol
• Exact Mass: 563.23
• IUPAC Name: N-[(2-chlorophenyl)methyl]-2-[[2-(3-cyclohexyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanamide
• SMILES: O=C(CN1CC(=O)NC(C2CCCCC2)C1=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C30H34ClN5O4/c31-23-12-6-4-10-20(23)15-33-29(39)25(14-21-16-32-24-13-7-5-11-22(21)24)34-26(37)17-36-18-27(38)35-28(30(36)40)19-8-2-1-3-9-19/h4-7,10-13,16,19,25,28,32H,1-3,8-9,14-15,17-18H2,(H,33,39)(H,34,37)(H,35,38)
• InChIKey: MWEAUZABCMNRQZ-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 123.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.09
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[[2-(3-cyclohexyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[[2-(3-cyclohexyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanamide (CID 19074519) is N-[(2-chlorophenyl)methyl]-2-[[2-(3-cyclohexyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanamide.

What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[[2-(3-cyclohexyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanamide?

The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[[2-(3-cyclohexyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanamide is O=C(CN1CC(=O)NC(C2CCCCC2)C1=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1Cl.

What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[[2-(3-cyclohexyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanamide?

The InChIKey is MWEAUZABCMNRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O4/c31-23-12-6-4-10-20(23)15-33-29(39)25(14-21-16-32-24-13-7-5-11-22(21)24)34-26(37)17-36-18-27(38)35-28(30(36)40)19-8-2-1-3-9-19/h4-7,10-13,16,19,25,28,32H,1-3,8-9,14-15,17-18H2,(H,33,39)(H,34,37)(H,35,38).

What are the key properties of N-[(2-chlorophenyl)methyl]-2-[[2-(3-cyclohexyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanamide?

N-[(2-chlorophenyl)methyl]-2-[[2-(3-cyclohexyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanamide has a molecular weight of 564.09 g/mol, XLogP of 3.07, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-2-[[2-(3-cyclohexyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 19074519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).