2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]-N-[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-N-cyclopropylacetamide

C33H30ClFN4O4 — CID 130300197

IUPAC2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]-N-[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-N-cyclopropylacetamide
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)Nc2cccc(-c3ccccc3Cl)c2F)C2CC2)c2ccc(N3CCCC3=O)cc12
InChIInChI=1S/C33H30ClFN4O4/c1-20(40)26-17-37(29-14-13-22(16-25(26)29)38-15-5-10-31(38)42)19-32(43)39(21-11-12-21)18-30(41)36-28-9-4-7-24(33(28)35)23-6-2-3-8-27(23)34/h2-4,6-9,13-14,16-17,21H,5,10-12,15,18-19H2,1H3,(H,36,41)
InChIKeyFTYXBDOKPMUSDY-UHFFFAOYSA-N
MW601.08 g/mol
LogP6.06
Rot. Bonds9

About 2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]-N-[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-N-cyclopropylacetamide

2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]-N-[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-N-cyclopropylacetamide (PubChem CID 130300197) has the molecular formula C33H30ClFN4O4 and a molecular weight of 601.08 g/mol. Its IUPAC name is 2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]-N-[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]-N-[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-N-cyclopropylacetamide
PubChem CID130300197
Molecular FormulaC33H30ClFN4O4
Molecular Weight601.08 g/mol
Exact Mass600.19
IUPAC Name2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]-N-[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-N-cyclopropylacetamide
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)Nc2cccc(-c3ccccc3Cl)c2F)C2CC2)c2ccc(N3CCCC3=O)cc12
InChIInChI=1S/C33H30ClFN4O4/c1-20(40)26-17-37(29-14-13-22(16-25(26)29)38-15-5-10-31(38)42)19-32(43)39(21-11-12-21)18-30(41)36-28-9-4-7-24(33(28)35)23-6-2-3-8-27(23)34/h2-4,6-9,13-14,16-17,21H,5,10-12,15,18-19H2,1H3,(H,36,41)
InChIKeyFTYXBDOKPMUSDY-UHFFFAOYSA-N
XLogP6.06
TPSA91.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.08
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]-N-[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-N-cyclopropylacetamide?
The IUPAC name of 2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]-N-[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-N-cyclopropylacetamide (CID 130300197) is 2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]-N-[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]-N-[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]-N-[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-N-cyclopropylacetamide is CC(=O)c1cn(CC(=O)N(CC(=O)Nc2cccc(-c3ccccc3Cl)c2F)C2CC2)c2ccc(N3CCCC3=O)cc12.
What is the InChIKey of 2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]-N-[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-N-cyclopropylacetamide?
The InChIKey is FTYXBDOKPMUSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClFN4O4/c1-20(40)26-17-37(29-14-13-22(16-25(26)29)38-15-5-10-31(38)42)19-32(43)39(21-11-12-21)18-30(41)36-28-9-4-7-24(33(28)35)23-6-2-3-8-27(23)34/h2-4,6-9,13-14,16-17,21H,5,10-12,15,18-19H2,1H3,(H,36,41).
What are the key properties of 2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]-N-[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-N-cyclopropylacetamide?
2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]-N-[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-N-cyclopropylacetamide has a molecular weight of 601.08 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]-N-[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-N-cyclopropylacetamide is sourced from PubChem (CID 130300197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).