6-[(2-methylpropan-2-yl)oxycarbonyl]-3H-pyrrolo[3,2-e]benzimidazole-2-carboxylic acid

C15H15N3O4 — CID 91147315

IUPAC6-[(2-methylpropan-2-yl)oxycarbonyl]-3H-pyrrolo[3,2-e]benzimidazole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)n1ccc2c3nc(C(=O)O)[nH]c3ccc21
InChIInChI=1S/C15H15N3O4/c1-15(2,3)22-14(21)18-7-6-8-10(18)5-4-9-11(8)17-12(16-9)13(19)20/h4-7H,1-3H3,(H,16,17)(H,19,20)
InChIKeyMPYVKTDBABVAOB-UHFFFAOYSA-N
MW301.30 g/mol
LogP3.00
Rot. Bonds1

About 6-[(2-methylpropan-2-yl)oxycarbonyl]-3H-pyrrolo[3,2-e]benzimidazole-2-carboxylic acid

6-[(2-methylpropan-2-yl)oxycarbonyl]-3H-pyrrolo[3,2-e]benzimidazole-2-carboxylic acid (PubChem CID 91147315) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is 6-[(2-methylpropan-2-yl)oxycarbonyl]-3H-pyrrolo[3,2-e]benzimidazole-2-carboxylic acid.

Molecular Properties

Compound Name6-[(2-methylpropan-2-yl)oxycarbonyl]-3H-pyrrolo[3,2-e]benzimidazole-2-carboxylic acid
PubChem CID91147315
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Name6-[(2-methylpropan-2-yl)oxycarbonyl]-3H-pyrrolo[3,2-e]benzimidazole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)n1ccc2c3nc(C(=O)O)[nH]c3ccc21
InChIInChI=1S/C15H15N3O4/c1-15(2,3)22-14(21)18-7-6-8-10(18)5-4-9-11(8)17-12(16-9)13(19)20/h4-7H,1-3H3,(H,16,17)(H,19,20)
InChIKeyMPYVKTDBABVAOB-UHFFFAOYSA-N
XLogP3.00
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-methylpropan-2-yl)oxycarbonyl]indole-6-carboxylic acid
CID 22344502
tert-butyl 5-chloropyrrolo[3,2-b]pyridine-1-carboxylate
CID 86689827
tert-butyl 4-oxoquinoline-1-carboxylate
CID 71540334
tert-butyl 5-hydroxyindole-1-carboxylate
CID 22596220
tert-butyl 4-isocyanoindole-1-carboxylate
CID 58559213
tert-butyl furo[3,4-b]pyrrole-1-carboxylate
CID 168870620
tert-butyl 4-(2,5-dichloropyrimidin-4-yl)indole-1-carboxylate
CID 171839816
tert-butyl 5-bromoindole-1-carboxylate
CID 76974567
tert-butyl 5-sulfanylindole-1-carboxylate
CID 67040248
tert-butyl 5-prop-1-enylindole-1-carboxylate
CID 139578351
tert-butyl 4-(1-aminoethenyl)indole-1-carboxylate
CID 89045891
tert-butyl 4-[(E)-2-bromoethenyl]indole-1-carboxylate
CID 170222267

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylpropan-2-yl)oxycarbonyl]-3H-pyrrolo[3,2-e]benzimidazole-2-carboxylic acid?
The IUPAC name of 6-[(2-methylpropan-2-yl)oxycarbonyl]-3H-pyrrolo[3,2-e]benzimidazole-2-carboxylic acid (CID 91147315) is 6-[(2-methylpropan-2-yl)oxycarbonyl]-3H-pyrrolo[3,2-e]benzimidazole-2-carboxylic acid.
What is the SMILES notation for 6-[(2-methylpropan-2-yl)oxycarbonyl]-3H-pyrrolo[3,2-e]benzimidazole-2-carboxylic acid?
The canonical SMILES for 6-[(2-methylpropan-2-yl)oxycarbonyl]-3H-pyrrolo[3,2-e]benzimidazole-2-carboxylic acid is CC(C)(C)OC(=O)n1ccc2c3nc(C(=O)O)[nH]c3ccc21.
What is the InChIKey of 6-[(2-methylpropan-2-yl)oxycarbonyl]-3H-pyrrolo[3,2-e]benzimidazole-2-carboxylic acid?
The InChIKey is MPYVKTDBABVAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-15(2,3)22-14(21)18-7-6-8-10(18)5-4-9-11(8)17-12(16-9)13(19)20/h4-7H,1-3H3,(H,16,17)(H,19,20).
What are the key properties of 6-[(2-methylpropan-2-yl)oxycarbonyl]-3H-pyrrolo[3,2-e]benzimidazole-2-carboxylic acid?
6-[(2-methylpropan-2-yl)oxycarbonyl]-3H-pyrrolo[3,2-e]benzimidazole-2-carboxylic acid has a molecular weight of 301.30 g/mol, XLogP of 3.00, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylpropan-2-yl)oxycarbonyl]-3H-pyrrolo[3,2-e]benzimidazole-2-carboxylic acid is sourced from PubChem (CID 91147315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).