tert-butyl 2-(3-nitro-1H-indol-2-yl)pyrrole-1-carboxylate

C17H17N3O4 — CID 46210827

IUPACtert-butyl 2-(3-nitro-1H-indol-2-yl)pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1-c1[nH]c2ccccc2c1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O4/c1-17(2,3)24-16(21)19-10-6-9-13(19)14-15(20(22)23)11-7-4-5-8-12(11)18-14/h4-10,18H,1-3H3
InChIKeyAGGGQZAELFNUBG-UHFFFAOYSA-N
MW327.34 g/mol
LogP4.33
Rot. Bonds2

About tert-butyl 2-(3-nitro-1H-indol-2-yl)pyrrole-1-carboxylate

tert-butyl 2-(3-nitro-1H-indol-2-yl)pyrrole-1-carboxylate (PubChem CID 46210827) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is tert-butyl 2-(3-nitro-1H-indol-2-yl)pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-nitro-1H-indol-2-yl)pyrrole-1-carboxylate
PubChem CID46210827
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Nametert-butyl 2-(3-nitro-1H-indol-2-yl)pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1-c1[nH]c2ccccc2c1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O4/c1-17(2,3)24-16(21)19-10-6-9-13(19)14-15(20(22)23)11-7-4-5-8-12(11)18-14/h4-10,18H,1-3H3
InChIKeyAGGGQZAELFNUBG-UHFFFAOYSA-N
XLogP4.33
TPSA90.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-naphthalen-1-ylpyrrole-1-carboxylate
CID 15851800
tert-butyl 2-thiophen-2-ylpyrrole-1-carboxylate
CID 15851801
tert-butyl 2-benzoylpyrrole-1-carboxylate
CID 12679450
tert-butyl 2-(3-aminophenyl)pyrrole-1-carboxylate
CID 22461192
tert-butyl 2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]pyrrole-1-carboxylate
CID 87160013
tert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]sulfanylpyrrole-1-carboxylate
CID 10499010
tert-butyl 2-[(E)-2-[2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1-carboxylate
CID 102376749
3-nitro-2-thiophen-2-yl-1H-indole
CID 102172712
tert-butyl 4-oxoquinoline-1-carboxylate
CID 71540334
tert-butyl N-(4-nitronaphthalen-1-yl)carbamate
CID 15544597
tert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]pyrrole-1-carboxylate
CID 56839230
tert-butyl 3-[(2-methyl-1H-indol-3-yl)sulfanyl]azetidine-1-carboxylate
CID 135034855

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-nitro-1H-indol-2-yl)pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-(3-nitro-1H-indol-2-yl)pyrrole-1-carboxylate (CID 46210827) is tert-butyl 2-(3-nitro-1H-indol-2-yl)pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-nitro-1H-indol-2-yl)pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3-nitro-1H-indol-2-yl)pyrrole-1-carboxylate is CC(C)(C)OC(=O)n1cccc1-c1[nH]c2ccccc2c1[N+](=O)[O-].
What is the InChIKey of tert-butyl 2-(3-nitro-1H-indol-2-yl)pyrrole-1-carboxylate?
The InChIKey is AGGGQZAELFNUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-17(2,3)24-16(21)19-10-6-9-13(19)14-15(20(22)23)11-7-4-5-8-12(11)18-14/h4-10,18H,1-3H3.
What are the key properties of tert-butyl 2-(3-nitro-1H-indol-2-yl)pyrrole-1-carboxylate?
tert-butyl 2-(3-nitro-1H-indol-2-yl)pyrrole-1-carboxylate has a molecular weight of 327.34 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-nitro-1H-indol-2-yl)pyrrole-1-carboxylate is sourced from PubChem (CID 46210827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).