dimethyl 3a,4,4-trimethyl-1H-pyrrolo[1,2-a]indole-2,3-dicarboxylate

C18H21NO4 — CID 14166374

IUPACdimethyl 3a,4,4-trimethyl-1H-pyrrolo[1,2-a]indole-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C)N(C1)c1ccccc1C2(C)C
InChIInChI=1S/C18H21NO4/c1-17(2)12-8-6-7-9-13(12)19-10-11(15(20)22-4)14(16(21)23-5)18(17,19)3/h6-9H,10H2,1-5H3
InChIKeyJXMXCZHGHMZOKZ-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.20
Rot. Bonds2

About dimethyl 3a,4,4-trimethyl-1H-pyrrolo[1,2-a]indole-2,3-dicarboxylate

dimethyl 3a,4,4-trimethyl-1H-pyrrolo[1,2-a]indole-2,3-dicarboxylate (PubChem CID 14166374) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is dimethyl 3a,4,4-trimethyl-1H-pyrrolo[1,2-a]indole-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3a,4,4-trimethyl-1H-pyrrolo[1,2-a]indole-2,3-dicarboxylate
PubChem CID14166374
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namedimethyl 3a,4,4-trimethyl-1H-pyrrolo[1,2-a]indole-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C)N(C1)c1ccccc1C2(C)C
InChIInChI=1S/C18H21NO4/c1-17(2)12-8-6-7-9-13(12)19-10-11(15(20)22-4)14(16(21)23-5)18(17,19)3/h6-9H,10H2,1-5H3
InChIKeyJXMXCZHGHMZOKZ-UHFFFAOYSA-N
XLogP2.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3a,4,4-trimethyl-1H-pyrrolo[1,2-a]indole-2,3-dicarboxylate?
The IUPAC name of dimethyl 3a,4,4-trimethyl-1H-pyrrolo[1,2-a]indole-2,3-dicarboxylate (CID 14166374) is dimethyl 3a,4,4-trimethyl-1H-pyrrolo[1,2-a]indole-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 3a,4,4-trimethyl-1H-pyrrolo[1,2-a]indole-2,3-dicarboxylate?
The canonical SMILES for dimethyl 3a,4,4-trimethyl-1H-pyrrolo[1,2-a]indole-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(C)N(C1)c1ccccc1C2(C)C.
What is the InChIKey of dimethyl 3a,4,4-trimethyl-1H-pyrrolo[1,2-a]indole-2,3-dicarboxylate?
The InChIKey is JXMXCZHGHMZOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-17(2)12-8-6-7-9-13(12)19-10-11(15(20)22-4)14(16(21)23-5)18(17,19)3/h6-9H,10H2,1-5H3.
What are the key properties of dimethyl 3a,4,4-trimethyl-1H-pyrrolo[1,2-a]indole-2,3-dicarboxylate?
dimethyl 3a,4,4-trimethyl-1H-pyrrolo[1,2-a]indole-2,3-dicarboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3a,4,4-trimethyl-1H-pyrrolo[1,2-a]indole-2,3-dicarboxylate is sourced from PubChem (CID 14166374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).