tert-butyl 6-formyl-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylate

C23H20N2O4 — CID 20821658

IUPACtert-butyl 6-formyl-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cc3ccccc3[nH]c2=O)cc2ccc(C=O)cc21
InChIInChI=1S/C23H20N2O4/c1-23(2,3)29-22(28)25-19-10-14(13-26)8-9-16(19)12-20(25)17-11-15-6-4-5-7-18(15)24-21(17)27/h4-13H,1-3H3,(H,24,27)
InChIKeyBEWCNLMHIPVFNG-UHFFFAOYSA-N
MW388.42 g/mol
LogP4.75
Rot. Bonds2

About tert-butyl 6-formyl-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylate

tert-butyl 6-formyl-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylate (PubChem CID 20821658) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is tert-butyl 6-formyl-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-formyl-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylate
PubChem CID20821658
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Nametert-butyl 6-formyl-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cc3ccccc3[nH]c2=O)cc2ccc(C=O)cc21
InChIInChI=1S/C23H20N2O4/c1-23(2,3)29-22(28)25-19-10-14(13-26)8-9-16(19)12-20(25)17-11-15-6-4-5-7-18(15)24-21(17)27/h4-13H,1-3H3,(H,24,27)
InChIKeyBEWCNLMHIPVFNG-UHFFFAOYSA-N
XLogP4.75
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-formyl-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylic acid
CID 22285136
tert-butyl 2-(6-formyl-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate
CID 87583608
tert-butyl 6-formyl-2-(3-methoxy-6-pyridin-4-ylpyridazin-4-yl)indole-1-carboxylate
CID 86612052
tert-butyl 2,7-diformylcarbazole-9-carboxylate
CID 10829746
tert-butyl 2-(6-oxo-1H-pyrimidin-5-yl)indole-1-carboxylate
CID 122200469
tert-butyl 5-formylindole-1-carboxylate
CID 11172622
tert-butyl 2,3-dioxo-4H-quinoxaline-1-carboxylate
CID 54078336
tert-butyl 6-methyl-2-phenylindole-1-carboxylate
CID 118481717
tert-butyl 4-[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 110605664
6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylic acid
CID 22341793
tert-butyl 2-(furan-2-yl)indole-1-carboxylate
CID 71078189
tert-butyl 2-hydroxyindole-1-carboxylate
CID 59887114

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-formyl-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 6-formyl-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylate (CID 20821658) is tert-butyl 6-formyl-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-formyl-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 6-formyl-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2cc3ccccc3[nH]c2=O)cc2ccc(C=O)cc21.
What is the InChIKey of tert-butyl 6-formyl-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylate?
The InChIKey is BEWCNLMHIPVFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4/c1-23(2,3)29-22(28)25-19-10-14(13-26)8-9-16(19)12-20(25)17-11-15-6-4-5-7-18(15)24-21(17)27/h4-13H,1-3H3,(H,24,27).
What are the key properties of tert-butyl 6-formyl-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylate?
tert-butyl 6-formyl-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylate has a molecular weight of 388.42 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-formyl-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylate is sourced from PubChem (CID 20821658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).