2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)-N-methylpropanamide

C31H39Cl2N5O2 — CID 19074601

About 2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)-N-methylpropanamide

2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)-N-methylpropanamide (PubChem CID 19074601) has the molecular formula C31H39Cl2N5O2 and a molecular weight of 584.59 g/mol. Its IUPAC name is 2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)-N-methylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)-N-methylpropanamide
• PubChem CID: 19074601
• Molecular Formula: C31H39Cl2N5O2
• Molecular Weight: 584.59 g/mol
• Exact Mass: 583.25
• IUPAC Name: 2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)-N-methylpropanamide
• SMILES: CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(C2CCCCC2)CC1
• InChI: InChI=1S/C31H39Cl2N5O2/c1-36(20-22-11-12-26(32)27(33)17-22)31(40)29(18-23-19-34-28-10-6-5-9-25(23)28)35-30(39)21-37-13-15-38(16-14-37)24-7-3-2-4-8-24/h5-6,9-12,17,19,24,29,34H,2-4,7-8,13-16,18,20-21H2,1H3,(H,35,39)
• InChIKey: YWCAGTUCAATIIJ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 71.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.59
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)-N-methylpropanamide?

The IUPAC name of 2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)-N-methylpropanamide (CID 19074601) is 2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)-N-methylpropanamide.

What is the SMILES notation for 2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)-N-methylpropanamide?

The canonical SMILES for 2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)-N-methylpropanamide is CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(C2CCCCC2)CC1.

What is the InChIKey of 2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)-N-methylpropanamide?

The InChIKey is YWCAGTUCAATIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39Cl2N5O2/c1-36(20-22-11-12-26(32)27(33)17-22)31(40)29(18-23-19-34-28-10-6-5-9-25(23)28)35-30(39)21-37-13-15-38(16-14-37)24-7-3-2-4-8-24/h5-6,9-12,17,19,24,29,34H,2-4,7-8,13-16,18,20-21H2,1H3,(H,35,39).

What are the key properties of 2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)-N-methylpropanamide?

2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)-N-methylpropanamide has a molecular weight of 584.59 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)-N-methylpropanamide is sourced from PubChem (CID 19074601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).