methyl 2-[3-(hydroxymethyl)-9-methyl-4-oxo-1,2-dihydrocarbazol-3-yl]-2-oxoacetate

C17H17NO5 — CID 18999163

IUPACmethyl 2-[3-(hydroxymethyl)-9-methyl-4-oxo-1,2-dihydrocarbazol-3-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)C1(CO)CCc2c(c3ccccc3n2C)C1=O
InChIInChI=1S/C17H17NO5/c1-18-11-6-4-3-5-10(11)13-12(18)7-8-17(9-19,14(13)20)15(21)16(22)23-2/h3-6,19H,7-9H2,1-2H3
InChIKeyYEPVDADPLYUBGH-UHFFFAOYSA-N
MW315.32 g/mol
LogP1.03
Rot. Bonds3

About methyl 2-[3-(hydroxymethyl)-9-methyl-4-oxo-1,2-dihydrocarbazol-3-yl]-2-oxoacetate

methyl 2-[3-(hydroxymethyl)-9-methyl-4-oxo-1,2-dihydrocarbazol-3-yl]-2-oxoacetate (PubChem CID 18999163) has the molecular formula C17H17NO5 and a molecular weight of 315.32 g/mol. Its IUPAC name is methyl 2-[3-(hydroxymethyl)-9-methyl-4-oxo-1,2-dihydrocarbazol-3-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[3-(hydroxymethyl)-9-methyl-4-oxo-1,2-dihydrocarbazol-3-yl]-2-oxoacetate
PubChem CID18999163
Molecular FormulaC17H17NO5
Molecular Weight315.32 g/mol
Exact Mass315.11
IUPAC Namemethyl 2-[3-(hydroxymethyl)-9-methyl-4-oxo-1,2-dihydrocarbazol-3-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)C1(CO)CCc2c(c3ccccc3n2C)C1=O
InChIInChI=1S/C17H17NO5/c1-18-11-6-4-3-5-10(11)13-12(18)7-8-17(9-19,14(13)20)15(21)16(22)23-2/h3-6,19H,7-9H2,1-2H3
InChIKeyYEPVDADPLYUBGH-UHFFFAOYSA-N
XLogP1.03
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl 2-[3-(hydroxymethyl)-9-methyl-4-oxo-1,2-dihydrocarbazol-3-yl]-2-oxoacetate 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 methyl 2-[3-(hydroxymethyl)-9-methyl-4-oxo-1,2-dihydrocarbazol-3-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[3-(hydroxymethyl)-9-methyl-4-oxo-1,2-dihydrocarbazol-3-yl]-2-oxoacetate (CID 18999163) is methyl 2-[3-(hydroxymethyl)-9-methyl-4-oxo-1,2-dihydrocarbazol-3-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[3-(hydroxymethyl)-9-methyl-4-oxo-1,2-dihydrocarbazol-3-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[3-(hydroxymethyl)-9-methyl-4-oxo-1,2-dihydrocarbazol-3-yl]-2-oxoacetate is COC(=O)C(=O)C1(CO)CCc2c(c3ccccc3n2C)C1=O.
What is the InChIKey of methyl 2-[3-(hydroxymethyl)-9-methyl-4-oxo-1,2-dihydrocarbazol-3-yl]-2-oxoacetate?
The InChIKey is YEPVDADPLYUBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-18-11-6-4-3-5-10(11)13-12(18)7-8-17(9-19,14(13)20)15(21)16(22)23-2/h3-6,19H,7-9H2,1-2H3.
What are the key properties of methyl 2-[3-(hydroxymethyl)-9-methyl-4-oxo-1,2-dihydrocarbazol-3-yl]-2-oxoacetate?
methyl 2-[3-(hydroxymethyl)-9-methyl-4-oxo-1,2-dihydrocarbazol-3-yl]-2-oxoacetate has a molecular weight of 315.32 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(hydroxymethyl)-9-methyl-4-oxo-1,2-dihydrocarbazol-3-yl]-2-oxoacetate is sourced from PubChem (CID 18999163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).