N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N,1-dimethylindole-5-carboxamide

C21H18F2N4O2 — CID 169279131

IUPACN-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N,1-dimethylindole-5-carboxamide
SMILESC[C@@H](c1n[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)c1ccc2c(ccn2C)c1
InChIInChI=1S/C21H18F2N4O2/c1-11(19-14-9-16(22)17(23)10-15(14)20(28)25-24-19)27(3)21(29)13-4-5-18-12(8-13)6-7-26(18)2/h4-11H,1-3H3,(H,25,28)/t11-/m0/s1
InChIKeyRUXSKULLIIBVHG-NSHDSACASA-N
MW396.40 g/mol
LogP3.53
Rot. Bonds3

About N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N,1-dimethylindole-5-carboxamide

N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N,1-dimethylindole-5-carboxamide (PubChem CID 169279131) has the molecular formula C21H18F2N4O2 and a molecular weight of 396.40 g/mol. Its IUPAC name is N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N,1-dimethylindole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N,1-dimethylindole-5-carboxamide
PubChem CID169279131
Molecular FormulaC21H18F2N4O2
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC NameN-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N,1-dimethylindole-5-carboxamide
SMILESC[C@@H](c1n[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)c1ccc2c(ccn2C)c1
InChIInChI=1S/C21H18F2N4O2/c1-11(19-14-9-16(22)17(23)10-15(14)20(28)25-24-19)27(3)21(29)13-4-5-18-12(8-13)6-7-26(18)2/h4-11H,1-3H3,(H,25,28)/t11-/m0/s1
InChIKeyRUXSKULLIIBVHG-NSHDSACASA-N
XLogP3.53
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N,1-dimethylindole-5-carboxamide 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 N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N,1-dimethylindole-5-carboxamide?
The IUPAC name of N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N,1-dimethylindole-5-carboxamide (CID 169279131) is N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N,1-dimethylindole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N,1-dimethylindole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N,1-dimethylindole-5-carboxamide is C[C@@H](c1n[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)c1ccc2c(ccn2C)c1.
What is the InChIKey of N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N,1-dimethylindole-5-carboxamide?
The InChIKey is RUXSKULLIIBVHG-NSHDSACASA-N. The full InChI is InChI=1S/C21H18F2N4O2/c1-11(19-14-9-16(22)17(23)10-15(14)20(28)25-24-19)27(3)21(29)13-4-5-18-12(8-13)6-7-26(18)2/h4-11H,1-3H3,(H,25,28)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N,1-dimethylindole-5-carboxamide?
N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N,1-dimethylindole-5-carboxamide has a molecular weight of 396.40 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N,1-dimethylindole-5-carboxamide is sourced from PubChem (CID 169279131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).