dimethyl 1-methyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate

C16H19NO5 — CID 54136888

IUPACdimethyl 1-methyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2cc(CC(C)=O)ccc2N1C
InChIInChI=1S/C16H19NO5/c1-10(18)7-11-5-6-13-12(8-11)9-16(17(13)2,14(19)21-3)15(20)22-4/h5-6,8H,7,9H2,1-4H3
InChIKeyNYIVLSWPIPUIEM-UHFFFAOYSA-N
MW305.33 g/mol
LogP0.90
Rot. Bonds4

About dimethyl 1-methyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate

dimethyl 1-methyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate (PubChem CID 54136888) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is dimethyl 1-methyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-methyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate
PubChem CID54136888
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Namedimethyl 1-methyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2cc(CC(C)=O)ccc2N1C
InChIInChI=1S/C16H19NO5/c1-10(18)7-11-5-6-13-12(8-11)9-16(17(13)2,14(19)21-3)15(20)22-4/h5-6,8H,7,9H2,1-4H3
InChIKeyNYIVLSWPIPUIEM-UHFFFAOYSA-N
XLogP0.90
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-methyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate?
The IUPAC name of dimethyl 1-methyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate (CID 54136888) is dimethyl 1-methyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 1-methyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate?
The canonical SMILES for dimethyl 1-methyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2cc(CC(C)=O)ccc2N1C.
What is the InChIKey of dimethyl 1-methyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate?
The InChIKey is NYIVLSWPIPUIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-10(18)7-11-5-6-13-12(8-11)9-16(17(13)2,14(19)21-3)15(20)22-4/h5-6,8H,7,9H2,1-4H3.
What are the key properties of dimethyl 1-methyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate?
dimethyl 1-methyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate has a molecular weight of 305.33 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-methyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate is sourced from PubChem (CID 54136888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).