tert-butyl 7-formyl-8-oxo-7,9-dihydro-6H-pyrido[3,2-b]indole-5-carboxylate

C17H18N2O4 — CID 89064803

IUPACtert-butyl 7-formyl-8-oxo-7,9-dihydro-6H-pyrido[3,2-b]indole-5-carboxylate
SMILESCC(C)(C)OC(=O)n1c2c(c3ncccc31)CC(=O)C(C=O)C2
InChIInChI=1S/C17H18N2O4/c1-17(2,3)23-16(22)19-12-5-4-6-18-15(12)11-8-14(21)10(9-20)7-13(11)19/h4-6,9-10H,7-8H2,1-3H3
InChIKeyNSFPENKYZSKQPP-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.30
Rot. Bonds1

About tert-butyl 7-formyl-8-oxo-7,9-dihydro-6H-pyrido[3,2-b]indole-5-carboxylate

tert-butyl 7-formyl-8-oxo-7,9-dihydro-6H-pyrido[3,2-b]indole-5-carboxylate (PubChem CID 89064803) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is tert-butyl 7-formyl-8-oxo-7,9-dihydro-6H-pyrido[3,2-b]indole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-formyl-8-oxo-7,9-dihydro-6H-pyrido[3,2-b]indole-5-carboxylate
PubChem CID89064803
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Nametert-butyl 7-formyl-8-oxo-7,9-dihydro-6H-pyrido[3,2-b]indole-5-carboxylate
SMILESCC(C)(C)OC(=O)n1c2c(c3ncccc31)CC(=O)C(C=O)C2
InChIInChI=1S/C17H18N2O4/c1-17(2,3)23-16(22)19-12-5-4-6-18-15(12)11-8-14(21)10(9-20)7-13(11)19/h4-6,9-10H,7-8H2,1-3H3
InChIKeyNSFPENKYZSKQPP-UHFFFAOYSA-N
XLogP2.30
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl 7-formyl-8-oxo-7,9-dihydro-6H-pyrido[3,2-b]indole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl pyrido[2,3-b]indole-9-carboxylate
CID 141177264
tert-butyl 3-iodopyrrolo[3,2-b]pyridine-1-carboxylate
CID 101043352
tert-butyl (1R)-1-formyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 101484626
9-O-tert-butyl 2-O,3-O-dimethyl (2R,3R)-5-methoxy-1,2,3,4-tetrahydrocarbazole-2,3,9-tricarboxylate
CID 102186173
tert-butyl 6-formyl-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
CID 162342912
tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate
CID 129353879
tert-butyl 8-oxo-6,7,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate
CID 102202923
tert-butyl 3-methyl-2-oxobenzimidazole-1-carboxylate
CID 154029435
tert-butyl 4-(1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-1-carboxylate
CID 150990896
9-O-tert-butyl 2-O,3-O-dimethyl (2R,3R)-7-methoxy-1,2,3,4-tetrahydrocarbazole-2,3,9-tricarboxylate
CID 135017492
tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-(3-hydroxypropyl)pyrrolo[3,2-b]pyridine-1-carboxylate
CID 58542142
tert-butyl (2R)-2-[(2-carbamoyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 66961823

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-formyl-8-oxo-7,9-dihydro-6H-pyrido[3,2-b]indole-5-carboxylate?
The IUPAC name of tert-butyl 7-formyl-8-oxo-7,9-dihydro-6H-pyrido[3,2-b]indole-5-carboxylate (CID 89064803) is tert-butyl 7-formyl-8-oxo-7,9-dihydro-6H-pyrido[3,2-b]indole-5-carboxylate.
What is the SMILES notation for tert-butyl 7-formyl-8-oxo-7,9-dihydro-6H-pyrido[3,2-b]indole-5-carboxylate?
The canonical SMILES for tert-butyl 7-formyl-8-oxo-7,9-dihydro-6H-pyrido[3,2-b]indole-5-carboxylate is CC(C)(C)OC(=O)n1c2c(c3ncccc31)CC(=O)C(C=O)C2.
What is the InChIKey of tert-butyl 7-formyl-8-oxo-7,9-dihydro-6H-pyrido[3,2-b]indole-5-carboxylate?
The InChIKey is NSFPENKYZSKQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-17(2,3)23-16(22)19-12-5-4-6-18-15(12)11-8-14(21)10(9-20)7-13(11)19/h4-6,9-10H,7-8H2,1-3H3.
What are the key properties of tert-butyl 7-formyl-8-oxo-7,9-dihydro-6H-pyrido[3,2-b]indole-5-carboxylate?
tert-butyl 7-formyl-8-oxo-7,9-dihydro-6H-pyrido[3,2-b]indole-5-carboxylate has a molecular weight of 314.34 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-formyl-8-oxo-7,9-dihydro-6H-pyrido[3,2-b]indole-5-carboxylate is sourced from PubChem (CID 89064803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).