(3R)-3-benzyl-2-imino-1-methylindol-3-ol

C16H16N2O — CID 163153635

IUPAC(3R)-3-benzyl-2-imino-1-methylindol-3-ol
SMILES[H]/N=C1\N(C)c2ccccc2[C@]1(O)Cc1ccccc1
InChIInChI=1S/C16H16N2O/c1-18-14-10-6-5-9-13(14)16(19,15(18)17)11-12-7-3-2-4-8-12/h2-10,17,19H,11H2,1H3/b17-15-/t16-/m1/s1
InChIKeyOGZSAABVOPJAHY-CFBLSMTOSA-N
MW252.32 g/mol
LogP2.54
Rot. Bonds2

About (3R)-3-benzyl-2-imino-1-methylindol-3-ol

(3R)-3-benzyl-2-imino-1-methylindol-3-ol (PubChem CID 163153635) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is (3R)-3-benzyl-2-imino-1-methylindol-3-ol.

Molecular Properties

Compound Name(3R)-3-benzyl-2-imino-1-methylindol-3-ol
PubChem CID163153635
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name(3R)-3-benzyl-2-imino-1-methylindol-3-ol
SMILES[H]/N=C1\N(C)c2ccccc2[C@]1(O)Cc1ccccc1
InChIInChI=1S/C16H16N2O/c1-18-14-10-6-5-9-13(14)16(19,15(18)17)11-12-7-3-2-4-8-12/h2-10,17,19H,11H2,1H3/b17-15-/t16-/m1/s1
InChIKeyOGZSAABVOPJAHY-CFBLSMTOSA-N
XLogP2.54
TPSA47.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-2-imino-1-methylindol-3-ol?
The IUPAC name of (3R)-3-benzyl-2-imino-1-methylindol-3-ol (CID 163153635) is (3R)-3-benzyl-2-imino-1-methylindol-3-ol.
What is the SMILES notation for (3R)-3-benzyl-2-imino-1-methylindol-3-ol?
The canonical SMILES for (3R)-3-benzyl-2-imino-1-methylindol-3-ol is [H]/N=C1\N(C)c2ccccc2[C@]1(O)Cc1ccccc1.
What is the InChIKey of (3R)-3-benzyl-2-imino-1-methylindol-3-ol?
The InChIKey is OGZSAABVOPJAHY-CFBLSMTOSA-N. The full InChI is InChI=1S/C16H16N2O/c1-18-14-10-6-5-9-13(14)16(19,15(18)17)11-12-7-3-2-4-8-12/h2-10,17,19H,11H2,1H3/b17-15-/t16-/m1/s1.
What are the key properties of (3R)-3-benzyl-2-imino-1-methylindol-3-ol?
(3R)-3-benzyl-2-imino-1-methylindol-3-ol has a molecular weight of 252.32 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-2-imino-1-methylindol-3-ol is sourced from PubChem (CID 163153635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).