Drak2-IN-1

C21H20N4O3 — CID 136175114

IUPACN-[2-hydroxy-3-(3-nitroso-1H-indol-2-yl)-1H-indol-5-yl]pentanamide
SMILESCCCCC(=O)NC1=CC2=C(C=C1)NC(=C2C3=C(C4=CC=CC=C4N3)N=O)O
InChIInChI=1S/C21H20N4O3/c1-2-3-8-17(26)22-12-9-10-16-14(11-12)18(21(27)24-16)20-19(25-28)13-6-4-5-7-15(13)23-20/h4-7,9-11,23-24,27H,2-3,8H2,1H3,(H,22,26)
InChIKeyZFZLSKZDOULLMO-UHFFFAOYSA-N
MW376.40 g/mol
LogP3.70
Rot. Bonds5

About Drak2-IN-1

Drak2-IN-1 (PubChem CID 136175114) has the molecular formula C21H20N4O3 and a molecular weight of 376.40 g/mol. Its IUPAC name is N-[2-hydroxy-3-(3-nitroso-1H-indol-2-yl)-1H-indol-5-yl]pentanamide.

Molecular Properties

Compound NameDrak2-IN-1
PubChem CID136175114
Molecular FormulaC21H20N4O3
Molecular Weight376.40 g/mol
Exact Mass376.15
IUPAC NameN-[2-hydroxy-3-(3-nitroso-1H-indol-2-yl)-1H-indol-5-yl]pentanamide
SMILESCCCCC(=O)NC1=CC2=C(C=C1)NC(=C2C3=C(C4=CC=CC=C4N3)N=O)O
InChIInChI=1S/C21H20N4O3/c1-2-3-8-17(26)22-12-9-10-16-14(11-12)18(21(27)24-16)20-19(25-28)13-6-4-5-7-15(13)23-20/h4-7,9-11,23-24,27H,2-3,8H2,1H3,(H,22,26)
InChIKeyZFZLSKZDOULLMO-UHFFFAOYSA-N
XLogP3.70
TPSA110.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity574

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of Drak2-IN-1?
The IUPAC name of Drak2-IN-1 (CID 136175114) is N-[2-hydroxy-3-(3-nitroso-1H-indol-2-yl)-1H-indol-5-yl]pentanamide.
What is the SMILES notation for Drak2-IN-1?
The canonical SMILES for Drak2-IN-1 is CCCCC(=O)NC1=CC2=C(C=C1)NC(=C2C3=C(C4=CC=CC=C4N3)N=O)O.
What is the InChIKey of Drak2-IN-1?
The InChIKey is ZFZLSKZDOULLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-2-3-8-17(26)22-12-9-10-16-14(11-12)18(21(27)24-16)20-19(25-28)13-6-4-5-7-15(13)23-20/h4-7,9-11,23-24,27H,2-3,8H2,1H3,(H,22,26).
What are the key properties of Drak2-IN-1?
Drak2-IN-1 has a molecular weight of 376.40 g/mol, XLogP of 3.70, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Drak2-IN-1 is sourced from PubChem (CID 136175114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).