dimethyl 2-[(1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate

C18H21NO4 — CID 11243963

IUPACdimethyl 2-[(1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(Cc1cc2ccccc2n1C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H21NO4/c1-5-10-18(16(20)22-3,17(21)23-4)12-14-11-13-8-6-7-9-15(13)19(14)2/h5-9,11H,1,10,12H2,2-4H3
InChIKeyQMXBUIMXLZVUAV-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.63
Rot. Bonds6

About dimethyl 2-[(1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate

dimethyl 2-[(1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate (PubChem CID 11243963) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is dimethyl 2-[(1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate
PubChem CID11243963
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namedimethyl 2-[(1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(Cc1cc2ccccc2n1C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H21NO4/c1-5-10-18(16(20)22-3,17(21)23-4)12-14-11-13-8-6-7-9-15(13)19(14)2/h5-9,11H,1,10,12H2,2-4H3
InChIKeyQMXBUIMXLZVUAV-UHFFFAOYSA-N
XLogP2.63
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 13409295
CID 13409295
CID 954363
CID 954363
CID 825960
CID 825960
CID 16217425
CID 16217425
CID 16191966
CID 16191966
CID 13409284
CID 13409284
CID 13409287
CID 13409287
CID 13409288
CID 13409288
CID 13409289
CID 13409289
CID 13409291
CID 13409291
CID 13409293
CID 13409293
CID 13409297
CID 13409297

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-[(1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate (CID 11243963) is dimethyl 2-[(1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-[(1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-[(1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate is C=CCC(Cc1cc2ccccc2n1C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate?
The InChIKey is QMXBUIMXLZVUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-5-10-18(16(20)22-3,17(21)23-4)12-14-11-13-8-6-7-9-15(13)19(14)2/h5-9,11H,1,10,12H2,2-4H3.
What are the key properties of dimethyl 2-[(1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate?
dimethyl 2-[(1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate has a molecular weight of 315.37 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 11243963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).