methyl 2,5-dimethyl-4-naphthalen-1-yl-1H-pyrrole-3-carboxylate

C18H17NO2 — CID 691292

IUPACmethyl 2,5-dimethyl-4-naphthalen-1-yl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C)c1-c1cccc2ccccc12
InChIInChI=1S/C18H17NO2/c1-11-16(17(12(2)19-11)18(20)21-3)15-10-6-8-13-7-4-5-9-14(13)15/h4-10,19H,1-3H3
InChIKeyUIIBGPGLDYFPFU-UHFFFAOYSA-N
MW279.34 g/mol
LogP4.24
Rot. Bonds2

About methyl 2,5-dimethyl-4-naphthalen-1-yl-1H-pyrrole-3-carboxylate

methyl 2,5-dimethyl-4-naphthalen-1-yl-1H-pyrrole-3-carboxylate (PubChem CID 691292) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 2,5-dimethyl-4-naphthalen-1-yl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dimethyl-4-naphthalen-1-yl-1H-pyrrole-3-carboxylate
PubChem CID691292
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Namemethyl 2,5-dimethyl-4-naphthalen-1-yl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C)c1-c1cccc2ccccc12
InChIInChI=1S/C18H17NO2/c1-11-16(17(12(2)19-11)18(20)21-3)15-10-6-8-13-7-4-5-9-14(13)15/h4-10,19H,1-3H3
InChIKeyUIIBGPGLDYFPFU-UHFFFAOYSA-N
XLogP4.24
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dimethyl-4-naphthalen-1-yl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,5-dimethyl-4-naphthalen-1-yl-1H-pyrrole-3-carboxylate (CID 691292) is methyl 2,5-dimethyl-4-naphthalen-1-yl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,5-dimethyl-4-naphthalen-1-yl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,5-dimethyl-4-naphthalen-1-yl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C)c1-c1cccc2ccccc12.
What is the InChIKey of methyl 2,5-dimethyl-4-naphthalen-1-yl-1H-pyrrole-3-carboxylate?
The InChIKey is UIIBGPGLDYFPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-11-16(17(12(2)19-11)18(20)21-3)15-10-6-8-13-7-4-5-9-14(13)15/h4-10,19H,1-3H3.
What are the key properties of methyl 2,5-dimethyl-4-naphthalen-1-yl-1H-pyrrole-3-carboxylate?
methyl 2,5-dimethyl-4-naphthalen-1-yl-1H-pyrrole-3-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dimethyl-4-naphthalen-1-yl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 691292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).