N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-2-aminoacetamide

C26H27ClFN5O4 — CID 130300138

About N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-2-aminoacetamide

N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-2-aminoacetamide (PubChem CID 130300138) has the molecular formula C26H27ClFN5O4 and a molecular weight of 527.98 g/mol. Its IUPAC name is N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-2-aminoacetamide.

Molecular Properties

• Compound Name: N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-2-aminoacetamide
• PubChem CID: 130300138
• Molecular Formula: C26H27ClFN5O4
• Molecular Weight: 527.98 g/mol
• Exact Mass: 527.17
• IUPAC Name: N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-2-aminoacetamide
• SMILES: CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)CN)cc12
• InChI: InChI=1S/C26H27ClFN5O4/c1-15(34)20-12-32(22-8-5-17(9-19(20)22)31-23(35)10-29)14-25(37)33(18-6-7-18)13-24(36)30-11-16-3-2-4-21(27)26(16)28/h2-5,8-9,12,18H,6-7,10-11,13-14,29H2,1H3,(H,30,36)(H,31,35)
• InChIKey: BTPRHGTXCSLGLC-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 126.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.98
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-2-aminoacetamide?

The IUPAC name of N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-2-aminoacetamide (CID 130300138) is N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-2-aminoacetamide.

What is the SMILES notation for N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-2-aminoacetamide?

The canonical SMILES for N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-2-aminoacetamide is CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)CN)cc12.

What is the InChIKey of N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-2-aminoacetamide?

The InChIKey is BTPRHGTXCSLGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN5O4/c1-15(34)20-12-32(22-8-5-17(9-19(20)22)31-23(35)10-29)14-25(37)33(18-6-7-18)13-24(36)30-11-16-3-2-4-21(27)26(16)28/h2-5,8-9,12,18H,6-7,10-11,13-14,29H2,1H3,(H,30,36)(H,31,35).

What are the key properties of N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-2-aminoacetamide?

N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-2-aminoacetamide has a molecular weight of 527.98 g/mol, XLogP of 2.84, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-2-aminoacetamide is sourced from PubChem (CID 130300138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).