N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide

C34H36ClFN4O3 — CID 178149566

About N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide

N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide (PubChem CID 178149566) has the molecular formula C34H36ClFN4O3 and a molecular weight of 603.14 g/mol. Its IUPAC name is N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide.

Molecular Properties

• Compound Name: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide
• PubChem CID: 178149566
• Molecular Formula: C34H36ClFN4O3
• Molecular Weight: 603.14 g/mol
• Exact Mass: 602.25
• IUPAC Name: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide
• SMILES: C=CC(=O)N1CCN(C[C@H](Oc2ccc(C(=O)NCCc3c[nH]c4ccc(Cl)cc34)cc2)c2ccc(C)c(F)c2)C[C@H]1C
• InChI: InChI=1S/C34H36ClFN4O3/c1-4-33(41)40-16-15-39(20-23(40)3)21-32(25-6-5-22(2)30(36)17-25)43-28-10-7-24(8-11-28)34(42)37-14-13-26-19-38-31-12-9-27(35)18-29(26)31/h4-12,17-19,23,32,38H,1,13-16,20-21H2,2-3H3,(H,37,42)/t23-,32+/m1/s1
• InChIKey: INAFMBBRLYWZKM-HEIROHQZSA-N
• XLogP: 6.08
• TPSA: 77.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.14
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide?

The IUPAC name of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide (CID 178149566) is N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide.

What is the SMILES notation for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide?

The canonical SMILES for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide is C=CC(=O)N1CCN(C[C@H](Oc2ccc(C(=O)NCCc3c[nH]c4ccc(Cl)cc34)cc2)c2ccc(C)c(F)c2)C[C@H]1C.

What is the InChIKey of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide?

The InChIKey is INAFMBBRLYWZKM-HEIROHQZSA-N. The full InChI is InChI=1S/C34H36ClFN4O3/c1-4-33(41)40-16-15-39(20-23(40)3)21-32(25-6-5-22(2)30(36)17-25)43-28-10-7-24(8-11-28)34(42)37-14-13-26-19-38-31-12-9-27(35)18-29(26)31/h4-12,17-19,23,32,38H,1,13-16,20-21H2,2-3H3,(H,37,42)/t23-,32+/m1/s1.

What are the key properties of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide?

N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide has a molecular weight of 603.14 g/mol, XLogP of 6.08, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide is sourced from PubChem (CID 178149566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).