2,3-dihydroxy-N-(1H-indol-4-ylmethyl)-N-methylbenzamide

C17H16N2O3 — CID 122149826

IUPAC2,3-dihydroxy-N-(1H-indol-4-ylmethyl)-N-methylbenzamide
SMILESCN(Cc1cccc2[nH]ccc12)C(=O)c1cccc(O)c1O
InChIInChI=1S/C17H16N2O3/c1-19(17(22)13-5-3-7-15(20)16(13)21)10-11-4-2-6-14-12(11)8-9-18-14/h2-9,18,20-21H,10H2,1H3
InChIKeyCHNPTSYKLVLRCX-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.85
Rot. Bonds3

About 2,3-dihydroxy-N-(1H-indol-4-ylmethyl)-N-methylbenzamide

2,3-dihydroxy-N-(1H-indol-4-ylmethyl)-N-methylbenzamide (PubChem CID 122149826) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2,3-dihydroxy-N-(1H-indol-4-ylmethyl)-N-methylbenzamide.

Molecular Properties

Compound Name2,3-dihydroxy-N-(1H-indol-4-ylmethyl)-N-methylbenzamide
PubChem CID122149826
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name2,3-dihydroxy-N-(1H-indol-4-ylmethyl)-N-methylbenzamide
SMILESCN(Cc1cccc2[nH]ccc12)C(=O)c1cccc(O)c1O
InChIInChI=1S/C17H16N2O3/c1-19(17(22)13-5-3-7-15(20)16(13)21)10-11-4-2-6-14-12(11)8-9-18-14/h2-9,18,20-21H,10H2,1H3
InChIKeyCHNPTSYKLVLRCX-UHFFFAOYSA-N
XLogP2.85
TPSA76.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-N-(1H-indol-4-ylmethyl)-N-methylbenzamide?
The IUPAC name of 2,3-dihydroxy-N-(1H-indol-4-ylmethyl)-N-methylbenzamide (CID 122149826) is 2,3-dihydroxy-N-(1H-indol-4-ylmethyl)-N-methylbenzamide.
What is the SMILES notation for 2,3-dihydroxy-N-(1H-indol-4-ylmethyl)-N-methylbenzamide?
The canonical SMILES for 2,3-dihydroxy-N-(1H-indol-4-ylmethyl)-N-methylbenzamide is CN(Cc1cccc2[nH]ccc12)C(=O)c1cccc(O)c1O.
What is the InChIKey of 2,3-dihydroxy-N-(1H-indol-4-ylmethyl)-N-methylbenzamide?
The InChIKey is CHNPTSYKLVLRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-19(17(22)13-5-3-7-15(20)16(13)21)10-11-4-2-6-14-12(11)8-9-18-14/h2-9,18,20-21H,10H2,1H3.
What are the key properties of 2,3-dihydroxy-N-(1H-indol-4-ylmethyl)-N-methylbenzamide?
2,3-dihydroxy-N-(1H-indol-4-ylmethyl)-N-methylbenzamide has a molecular weight of 296.33 g/mol, XLogP of 2.85, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-N-(1H-indol-4-ylmethyl)-N-methylbenzamide is sourced from PubChem (CID 122149826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).