3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-cyclopropylindole-5-carboxamide

C28H28ClFN4O4 — CID 130299716

IUPAC3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-cyclopropylindole-5-carboxamide
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(C(=O)NC3CC3)cc12
InChIInChI=1S/C28H28ClFN4O4/c1-16(35)22-13-33(24-10-5-17(11-21(22)24)28(38)32-19-6-7-19)15-26(37)34(20-8-9-20)14-25(36)31-12-18-3-2-4-23(29)27(18)30/h2-5,10-11,13,19-20H,6-9,12,14-15H2,1H3,(H,31,36)(H,32,38)
InChIKeyFMLVTRUEVFVIQR-UHFFFAOYSA-N
MW539.01 g/mol
LogP3.84
Rot. Bonds10

About 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-cyclopropylindole-5-carboxamide

3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-cyclopropylindole-5-carboxamide (PubChem CID 130299716) has the molecular formula C28H28ClFN4O4 and a molecular weight of 539.01 g/mol. Its IUPAC name is 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-cyclopropylindole-5-carboxamide.

Molecular Properties

Compound Name3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-cyclopropylindole-5-carboxamide
PubChem CID130299716
Molecular FormulaC28H28ClFN4O4
Molecular Weight539.01 g/mol
Exact Mass538.18
IUPAC Name3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-cyclopropylindole-5-carboxamide
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(C(=O)NC3CC3)cc12
InChIInChI=1S/C28H28ClFN4O4/c1-16(35)22-13-33(24-10-5-17(11-21(22)24)28(38)32-19-6-7-19)15-26(37)34(20-8-9-20)14-25(36)31-12-18-3-2-4-23(29)27(18)30/h2-5,10-11,13,19-20H,6-9,12,14-15H2,1H3,(H,31,36)(H,32,38)
InChIKeyFMLVTRUEVFVIQR-UHFFFAOYSA-N
XLogP3.84
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.01
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-cyclopropylindole-5-carboxamide?
The IUPAC name of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-cyclopropylindole-5-carboxamide (CID 130299716) is 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-cyclopropylindole-5-carboxamide.
What is the SMILES notation for 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-cyclopropylindole-5-carboxamide?
The canonical SMILES for 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-cyclopropylindole-5-carboxamide is CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(C(=O)NC3CC3)cc12.
What is the InChIKey of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-cyclopropylindole-5-carboxamide?
The InChIKey is FMLVTRUEVFVIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN4O4/c1-16(35)22-13-33(24-10-5-17(11-21(22)24)28(38)32-19-6-7-19)15-26(37)34(20-8-9-20)14-25(36)31-12-18-3-2-4-23(29)27(18)30/h2-5,10-11,13,19-20H,6-9,12,14-15H2,1H3,(H,31,36)(H,32,38).
What are the key properties of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-cyclopropylindole-5-carboxamide?
3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-cyclopropylindole-5-carboxamide has a molecular weight of 539.01 g/mol, XLogP of 3.84, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-cyclopropylindole-5-carboxamide is sourced from PubChem (CID 130299716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).