dimethyl 2-(7-methylpyrido[1,2-a]indol-10-yl)propanedioate

C18H17NO4 — CID 57341929

IUPACdimethyl 2-(7-methylpyrido[1,2-a]indol-10-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1c2ccccc2n2cc(C)ccc12
InChIInChI=1S/C18H17NO4/c1-11-8-9-14-15(16(17(20)22-2)18(21)23-3)12-6-4-5-7-13(12)19(14)10-11/h4-10,16H,1-3H3
InChIKeyBPCTVMXSSZLHBK-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.83
Rot. Bonds3

About dimethyl 2-(7-methylpyrido[1,2-a]indol-10-yl)propanedioate

dimethyl 2-(7-methylpyrido[1,2-a]indol-10-yl)propanedioate (PubChem CID 57341929) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is dimethyl 2-(7-methylpyrido[1,2-a]indol-10-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(7-methylpyrido[1,2-a]indol-10-yl)propanedioate
PubChem CID57341929
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Namedimethyl 2-(7-methylpyrido[1,2-a]indol-10-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1c2ccccc2n2cc(C)ccc12
InChIInChI=1S/C18H17NO4/c1-11-8-9-14-15(16(17(20)22-2)18(21)23-3)12-6-4-5-7-13(12)19(14)10-11/h4-10,16H,1-3H3
InChIKeyBPCTVMXSSZLHBK-UHFFFAOYSA-N
XLogP2.83
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(7-methylpyrido[1,2-a]indol-10-yl)propanedioate?
The IUPAC name of dimethyl 2-(7-methylpyrido[1,2-a]indol-10-yl)propanedioate (CID 57341929) is dimethyl 2-(7-methylpyrido[1,2-a]indol-10-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(7-methylpyrido[1,2-a]indol-10-yl)propanedioate?
The canonical SMILES for dimethyl 2-(7-methylpyrido[1,2-a]indol-10-yl)propanedioate is COC(=O)C(C(=O)OC)c1c2ccccc2n2cc(C)ccc12.
What is the InChIKey of dimethyl 2-(7-methylpyrido[1,2-a]indol-10-yl)propanedioate?
The InChIKey is BPCTVMXSSZLHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-11-8-9-14-15(16(17(20)22-2)18(21)23-3)12-6-4-5-7-13(12)19(14)10-11/h4-10,16H,1-3H3.
What are the key properties of dimethyl 2-(7-methylpyrido[1,2-a]indol-10-yl)propanedioate?
dimethyl 2-(7-methylpyrido[1,2-a]indol-10-yl)propanedioate has a molecular weight of 311.34 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(7-methylpyrido[1,2-a]indol-10-yl)propanedioate is sourced from PubChem (CID 57341929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).