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

C30H30ClFN6O3 — CID 130299730

IUPAC2-[3-acetyl-6-[2-(dimethylamino)pyrimidin-5-yl]indol-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(-c3cnc(N(C)C)nc3)ccc12
InChIInChI=1S/C30H30ClFN6O3/c1-18(39)24-15-37(26-11-19(7-10-23(24)26)21-13-34-30(35-14-21)36(2)3)17-28(41)38(22-8-9-22)16-27(40)33-12-20-5-4-6-25(31)29(20)32/h4-7,10-11,13-15,22H,8-9,12,16-17H2,1-3H3,(H,33,40)
InChIKeyWRSBABMMIMGDTR-UHFFFAOYSA-N
MW577.06 g/mol
LogP4.47
Rot. Bonds10

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

2-[3-acetyl-6-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide (PubChem CID 130299730) has the molecular formula C30H30ClFN6O3 and a molecular weight of 577.06 g/mol. Its IUPAC name is 2-[3-acetyl-6-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[3-acetyl-6-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
PubChem CID130299730
Molecular FormulaC30H30ClFN6O3
Molecular Weight577.06 g/mol
Exact Mass576.21
IUPAC Name2-[3-acetyl-6-[2-(dimethylamino)pyrimidin-5-yl]indol-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(-c3cnc(N(C)C)nc3)ccc12
InChIInChI=1S/C30H30ClFN6O3/c1-18(39)24-15-37(26-11-19(7-10-23(24)26)21-13-34-30(35-14-21)36(2)3)17-28(41)38(22-8-9-22)16-27(40)33-12-20-5-4-6-25(31)29(20)32/h4-7,10-11,13-15,22H,8-9,12,16-17H2,1-3H3,(H,33,40)
InChIKeyWRSBABMMIMGDTR-UHFFFAOYSA-N
XLogP4.47
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.06
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?
The IUPAC name of 2-[3-acetyl-6-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide (CID 130299730) is 2-[3-acetyl-6-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[3-acetyl-6-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[3-acetyl-6-[2-(dimethylamino)pyrimidin-5-yl]indol-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(-c3cnc(N(C)C)nc3)ccc12.
What is the InChIKey of 2-[3-acetyl-6-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?
The InChIKey is WRSBABMMIMGDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN6O3/c1-18(39)24-15-37(26-11-19(7-10-23(24)26)21-13-34-30(35-14-21)36(2)3)17-28(41)38(22-8-9-22)16-27(40)33-12-20-5-4-6-25(31)29(20)32/h4-7,10-11,13-15,22H,8-9,12,16-17H2,1-3H3,(H,33,40).
What are the key properties of 2-[3-acetyl-6-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?
2-[3-acetyl-6-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide has a molecular weight of 577.06 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-6-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide is sourced from PubChem (CID 130299730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).