tert-butyl 6-nitropyrido[2,3-b]indole-9-carboxylate

C16H15N3O4 — CID 134867023

IUPACtert-butyl 6-nitropyrido[2,3-b]indole-9-carboxylate
SMILESCC(C)(C)OC(=O)n1c2ccc([N+](=O)[O-])cc2c2cccnc21
InChIInChI=1S/C16H15N3O4/c1-16(2,3)23-15(20)18-13-7-6-10(19(21)22)9-12(13)11-5-4-8-17-14(11)18/h4-9H,1-3H3
InChIKeyGGJMKCNSADEQKY-UHFFFAOYSA-N
MW313.31 g/mol
LogP3.88
Rot. Bonds1

About tert-butyl 6-nitropyrido[2,3-b]indole-9-carboxylate

tert-butyl 6-nitropyrido[2,3-b]indole-9-carboxylate (PubChem CID 134867023) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is tert-butyl 6-nitropyrido[2,3-b]indole-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-nitropyrido[2,3-b]indole-9-carboxylate
PubChem CID134867023
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Nametert-butyl 6-nitropyrido[2,3-b]indole-9-carboxylate
SMILESCC(C)(C)OC(=O)n1c2ccc([N+](=O)[O-])cc2c2cccnc21
InChIInChI=1S/C16H15N3O4/c1-16(2,3)23-15(20)18-13-7-6-10(19(21)22)9-12(13)11-5-4-8-17-14(11)18/h4-9H,1-3H3
InChIKeyGGJMKCNSADEQKY-UHFFFAOYSA-N
XLogP3.88
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-nitropyrido[2,3-b]indole-9-carboxylate?
The IUPAC name of tert-butyl 6-nitropyrido[2,3-b]indole-9-carboxylate (CID 134867023) is tert-butyl 6-nitropyrido[2,3-b]indole-9-carboxylate.
What is the SMILES notation for tert-butyl 6-nitropyrido[2,3-b]indole-9-carboxylate?
The canonical SMILES for tert-butyl 6-nitropyrido[2,3-b]indole-9-carboxylate is CC(C)(C)OC(=O)n1c2ccc([N+](=O)[O-])cc2c2cccnc21.
What is the InChIKey of tert-butyl 6-nitropyrido[2,3-b]indole-9-carboxylate?
The InChIKey is GGJMKCNSADEQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c1-16(2,3)23-15(20)18-13-7-6-10(19(21)22)9-12(13)11-5-4-8-17-14(11)18/h4-9H,1-3H3.
What are the key properties of tert-butyl 6-nitropyrido[2,3-b]indole-9-carboxylate?
tert-butyl 6-nitropyrido[2,3-b]indole-9-carboxylate has a molecular weight of 313.31 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-nitropyrido[2,3-b]indole-9-carboxylate is sourced from PubChem (CID 134867023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).