2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide

C30H32ClFN6O3 — CID 130300217

IUPAC2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(-c3cnc(N(C)C)nc3)cc12
InChIInChI=1S/C30H32ClFN6O3/c1-18(2)38(16-27(40)33-12-21-7-6-8-25(31)29(21)32)28(41)17-37-15-24(19(3)39)23-11-20(9-10-26(23)37)22-13-34-30(35-14-22)36(4)5/h6-11,13-15,18H,12,16-17H2,1-5H3,(H,33,40)
InChIKeyFXPYPWBQNCNOBB-UHFFFAOYSA-N
MW579.08 g/mol
LogP4.71
Rot. Bonds10

About 2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide

2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide (PubChem CID 130300217) has the molecular formula C30H32ClFN6O3 and a molecular weight of 579.08 g/mol. Its IUPAC name is 2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide
PubChem CID130300217
Molecular FormulaC30H32ClFN6O3
Molecular Weight579.08 g/mol
Exact Mass578.22
IUPAC Name2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(-c3cnc(N(C)C)nc3)cc12
InChIInChI=1S/C30H32ClFN6O3/c1-18(2)38(16-27(40)33-12-21-7-6-8-25(31)29(21)32)28(41)17-37-15-24(19(3)39)23-11-20(9-10-26(23)37)22-13-34-30(35-14-22)36(4)5/h6-11,13-15,18H,12,16-17H2,1-5H3,(H,33,40)
InChIKeyFXPYPWBQNCNOBB-UHFFFAOYSA-N
XLogP4.71
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.08
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide (CID 130300217) is 2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide is CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(-c3cnc(N(C)C)nc3)cc12.
What is the InChIKey of 2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide?
The InChIKey is FXPYPWBQNCNOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN6O3/c1-18(2)38(16-27(40)33-12-21-7-6-8-25(31)29(21)32)28(41)17-37-15-24(19(3)39)23-11-20(9-10-26(23)37)22-13-34-30(35-14-22)36(4)5/h6-11,13-15,18H,12,16-17H2,1-5H3,(H,33,40).
What are the key properties of 2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide?
2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide has a molecular weight of 579.08 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 130300217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).