2-(3-acetyl-6-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide

C28H25ClFN5O3 — CID 130299991

IUPAC2-(3-acetyl-6-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2cc(-c3cncnc3)ccc12
InChIInChI=1S/C28H25ClFN5O3/c1-17(36)23-13-34(25-9-18(5-8-22(23)25)20-10-31-16-32-11-20)15-27(38)35(21-6-7-21)14-26(37)33-12-19-3-2-4-24(29)28(19)30/h2-5,8-11,13,16,21H,6-7,12,14-15H2,1H3,(H,33,37)
InChIKeyQEYNMZGSZFYOML-UHFFFAOYSA-N
MW533.99 g/mol
LogP4.40
Rot. Bonds9

About 2-(3-acetyl-6-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide

2-(3-acetyl-6-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide (PubChem CID 130299991) has the molecular formula C28H25ClFN5O3 and a molecular weight of 533.99 g/mol. Its IUPAC name is 2-(3-acetyl-6-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-(3-acetyl-6-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
PubChem CID130299991
Molecular FormulaC28H25ClFN5O3
Molecular Weight533.99 g/mol
Exact Mass533.16
IUPAC Name2-(3-acetyl-6-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2cc(-c3cncnc3)ccc12
InChIInChI=1S/C28H25ClFN5O3/c1-17(36)23-13-34(25-9-18(5-8-22(23)25)20-10-31-16-32-11-20)15-27(38)35(21-6-7-21)14-26(37)33-12-19-3-2-4-24(29)28(19)30/h2-5,8-11,13,16,21H,6-7,12,14-15H2,1H3,(H,33,37)
InChIKeyQEYNMZGSZFYOML-UHFFFAOYSA-N
XLogP4.40
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.99
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-6-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?
The IUPAC name of 2-(3-acetyl-6-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide (CID 130299991) is 2-(3-acetyl-6-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-(3-acetyl-6-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?
The canonical SMILES for 2-(3-acetyl-6-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide is CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2cc(-c3cncnc3)ccc12.
What is the InChIKey of 2-(3-acetyl-6-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?
The InChIKey is QEYNMZGSZFYOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN5O3/c1-17(36)23-13-34(25-9-18(5-8-22(23)25)20-10-31-16-32-11-20)15-27(38)35(21-6-7-21)14-26(37)33-12-19-3-2-4-24(29)28(19)30/h2-5,8-11,13,16,21H,6-7,12,14-15H2,1H3,(H,33,37).
What are the key properties of 2-(3-acetyl-6-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?
2-(3-acetyl-6-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide has a molecular weight of 533.99 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-6-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide is sourced from PubChem (CID 130299991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).