5-(1,2-diamino-3-hydroxypropyl)-1-methyl-3H-indol-2-one

C12H17N3O2 — CID 116942369

IUPAC5-(1,2-diamino-3-hydroxypropyl)-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(C(N)C(N)CO)ccc21
InChIInChI=1S/C12H17N3O2/c1-15-10-3-2-7(12(14)9(13)6-16)4-8(10)5-11(15)17/h2-4,9,12,16H,5-6,13-14H2,1H3
InChIKeyNCXRPDNZKJNJSZ-UHFFFAOYSA-N
MW235.29 g/mol
LogP-0.48
Rot. Bonds3

About 5-(1,2-diamino-3-hydroxypropyl)-1-methyl-3H-indol-2-one

5-(1,2-diamino-3-hydroxypropyl)-1-methyl-3H-indol-2-one (PubChem CID 116942369) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 5-(1,2-diamino-3-hydroxypropyl)-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name5-(1,2-diamino-3-hydroxypropyl)-1-methyl-3H-indol-2-one
PubChem CID116942369
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name5-(1,2-diamino-3-hydroxypropyl)-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(C(N)C(N)CO)ccc21
InChIInChI=1S/C12H17N3O2/c1-15-10-3-2-7(12(14)9(13)6-16)4-8(10)5-11(15)17/h2-4,9,12,16H,5-6,13-14H2,1H3
InChIKeyNCXRPDNZKJNJSZ-UHFFFAOYSA-N
XLogP-0.48
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1-amino-2-hydroxypropyl)-1-methyl-3H-indol-2-one
CID 116859553
2-amino-2-(1-methyl-2-oxo-3H-indol-5-yl)acetamide
CID 116850751
5-[(1R)-1-hydroxyethyl]-1-methyl-3H-indol-2-one
CID 82758338
5-[1-amino-2-(methylamino)ethyl]-1-methyl-3H-indol-2-one
CID 116932459
5-(1,2-diamino-2-methylpropyl)-1-methyl-3H-indol-2-one
CID 116932622
5-[(3,5-dichlorophenyl)-hydroxymethyl]-1-methyl-3H-indol-2-one
CID 61087964
5-[1-amino-2-(dimethylamino)ethyl]-1-methyl-3H-indol-2-one
CID 82290174
5-(1-hydroxy-2-methylpropyl)-1-methyl-3H-indol-2-one
CID 61087220
5-amino-5-(1-methyl-2-oxo-3H-indol-5-yl)pentanoic acid
CID 43119634
5-[bromo-(3-chlorophenyl)methyl]-1-methyl-3H-indol-2-one
CID 61098342
3-amino-3-(1-methyl-2-oxo-3H-indol-5-yl)propanehydrazide
CID 116848766
5-[amino-(3,5-dimethylphenyl)methyl]-1-methyl-3H-indol-2-one
CID 43119586

Frequently Asked Questions

What is the IUPAC name of 5-(1,2-diamino-3-hydroxypropyl)-1-methyl-3H-indol-2-one?
The IUPAC name of 5-(1,2-diamino-3-hydroxypropyl)-1-methyl-3H-indol-2-one (CID 116942369) is 5-(1,2-diamino-3-hydroxypropyl)-1-methyl-3H-indol-2-one.
What is the SMILES notation for 5-(1,2-diamino-3-hydroxypropyl)-1-methyl-3H-indol-2-one?
The canonical SMILES for 5-(1,2-diamino-3-hydroxypropyl)-1-methyl-3H-indol-2-one is CN1C(=O)Cc2cc(C(N)C(N)CO)ccc21.
What is the InChIKey of 5-(1,2-diamino-3-hydroxypropyl)-1-methyl-3H-indol-2-one?
The InChIKey is NCXRPDNZKJNJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-15-10-3-2-7(12(14)9(13)6-16)4-8(10)5-11(15)17/h2-4,9,12,16H,5-6,13-14H2,1H3.
What are the key properties of 5-(1,2-diamino-3-hydroxypropyl)-1-methyl-3H-indol-2-one?
5-(1,2-diamino-3-hydroxypropyl)-1-methyl-3H-indol-2-one has a molecular weight of 235.29 g/mol, XLogP of -0.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2-diamino-3-hydroxypropyl)-1-methyl-3H-indol-2-one is sourced from PubChem (CID 116942369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).