trimethyl 2-methyl-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate

C17H18N2O6 — CID 10617552

IUPACtrimethyl 2-methyl-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
SMILESCOC(=O)N1c2c(c3ccccc3n2C(=O)OC)CC1(C)C(=O)OC
InChIInChI=1S/C17H18N2O6/c1-17(14(20)23-2)9-11-10-7-5-6-8-12(10)18(15(21)24-3)13(11)19(17)16(22)25-4/h5-8H,9H2,1-4H3
InChIKeyVCCRUVQZRJUPDV-UHFFFAOYSA-N
MW346.34 g/mol
LogP2.32
Rot. Bonds1

About trimethyl 2-methyl-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate

trimethyl 2-methyl-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate (PubChem CID 10617552) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is trimethyl 2-methyl-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 2-methyl-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
PubChem CID10617552
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Nametrimethyl 2-methyl-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
SMILESCOC(=O)N1c2c(c3ccccc3n2C(=O)OC)CC1(C)C(=O)OC
InChIInChI=1S/C17H18N2O6/c1-17(14(20)23-2)9-11-10-7-5-6-8-12(10)18(15(21)24-3)13(11)19(17)16(22)25-4/h5-8H,9H2,1-4H3
InChIKeyVCCRUVQZRJUPDV-UHFFFAOYSA-N
XLogP2.32
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 6,9-dioxo-8,10-dihydro-7H-phenanthridine-5-carboxylate
CID 10754571
methyl 6'-oxospiro[1,3-dioxolane-2,9'-8,10-dihydro-7H-phenanthridine]-5'-carboxylate
CID 10757708
dimethyl (1R,15R,18R)-17-acetyl-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1,3-dicarboxylate
CID 25241931
dimethyl (15R)-17-(1,1-difluoroethyl)-17-hydroxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1,3-dicarboxylate
CID 162555591
methyl 3-bromoindole-1-carboxylate
CID 82381716
dimethyl 7,10-dimethyl-6-oxo-7,8-dihydropyrido[1,2-a]indole-9,9-dicarboxylate
CID 135033462
dimethyl 2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate
CID 10615591
3-methoxycarbonyl-3-methyl-1,4-dihydroisoquinoline-2-carboxylic acid
CID 123681021
methyl 1-benzyl-2-methylaziridine-2-carboxylate
CID 15098328
dimethyl (2R,5R)-1-benzyl-2,5-dimethylpyrrolidine-2,5-dicarboxylate
CID 10494793
methyl 3-(aminomethyl)indole-1-carboxylate
CID 155065457
methyl 2-benzoyloxirane-2-carboxylate
CID 14685242

Frequently Asked Questions

What is the IUPAC name of trimethyl 2-methyl-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate?
The IUPAC name of trimethyl 2-methyl-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate (CID 10617552) is trimethyl 2-methyl-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate.
What is the SMILES notation for trimethyl 2-methyl-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate?
The canonical SMILES for trimethyl 2-methyl-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate is COC(=O)N1c2c(c3ccccc3n2C(=O)OC)CC1(C)C(=O)OC.
What is the InChIKey of trimethyl 2-methyl-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate?
The InChIKey is VCCRUVQZRJUPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-17(14(20)23-2)9-11-10-7-5-6-8-12(10)18(15(21)24-3)13(11)19(17)16(22)25-4/h5-8H,9H2,1-4H3.
What are the key properties of trimethyl 2-methyl-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate?
trimethyl 2-methyl-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate has a molecular weight of 346.34 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 2-methyl-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate is sourced from PubChem (CID 10617552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).