tert-butyl 3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-oxo-3H-indole-1-carboxylate

C23H18ClNO5 — CID 71739998

IUPACtert-butyl 3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-oxo-3H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(C2=C(Cl)C(=O)c3ccccc3C2=O)c2ccccc21
InChIInChI=1S/C23H18ClNO5/c1-23(2,3)30-22(29)25-15-11-7-6-10-14(15)16(21(25)28)17-18(24)20(27)13-9-5-4-8-12(13)19(17)26/h4-11,16H,1-3H3
InChIKeySXXHNHUQCFTENP-UHFFFAOYSA-N
MW423.85 g/mol
LogP4.62
Rot. Bonds1

About tert-butyl 3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-oxo-3H-indole-1-carboxylate

tert-butyl 3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-oxo-3H-indole-1-carboxylate (PubChem CID 71739998) has the molecular formula C23H18ClNO5 and a molecular weight of 423.85 g/mol. Its IUPAC name is tert-butyl 3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-oxo-3H-indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-oxo-3H-indole-1-carboxylate
PubChem CID71739998
Molecular FormulaC23H18ClNO5
Molecular Weight423.85 g/mol
Exact Mass423.09
IUPAC Nametert-butyl 3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-oxo-3H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(C2=C(Cl)C(=O)c3ccccc3C2=O)c2ccccc21
InChIInChI=1S/C23H18ClNO5/c1-23(2,3)30-22(29)25-15-11-7-6-10-14(15)16(21(25)28)17-18(24)20(27)13-9-5-4-8-12(13)19(17)26/h4-11,16H,1-3H3
InChIKeySXXHNHUQCFTENP-UHFFFAOYSA-N
XLogP4.62
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.85
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-oxo-3-[3-(trifluoromethyl)phenyl]-3H-indole-1-carboxylate
CID 164672807
tert-butyl 9-nitroso-9H-acridine-10-carboxylate
CID 102127033
tert-butyl (3R)-5-fluoro-3-(2-methylphenyl)-2-oxo-3H-indole-1-carboxylate
CID 166807948
tert-butyl 3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepine-1-carboxylate
CID 67658000
tert-butyl 9,10-dimethyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate
CID 71188473
tert-butyl (3R)-3-[(1S)-2-nitro-1-(4-nitrophenyl)ethyl]-2-oxo-3H-indole-1-carboxylate
CID 73054951
tert-butyl 3-(3,5-dimethylphenyl)-5-methyl-2-oxo-3H-indole-1-carboxylate
CID 139259427
tert-butyl 1-amino-1a,6b-dihydro-1H-cyclopropa[b]indole-2-carboxylate
CID 130870365
tert-butyl (3S)-3-amino-2,3-dihydroindole-1-carboxylate;hydrochloride
CID 139593173
tert-butyl 3-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3H-indole-1-carboxylate
CID 66572363
tert-butyl 9H-acridine-10-carboxylate
CID 102499784
tert-butyl 3-benzylidene-2-oxoindole-1-carboxylate
CID 66771877

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-oxo-3H-indole-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-oxo-3H-indole-1-carboxylate (CID 71739998) is tert-butyl 3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-oxo-3H-indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-oxo-3H-indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-oxo-3H-indole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C(C2=C(Cl)C(=O)c3ccccc3C2=O)c2ccccc21.
What is the InChIKey of tert-butyl 3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-oxo-3H-indole-1-carboxylate?
The InChIKey is SXXHNHUQCFTENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO5/c1-23(2,3)30-22(29)25-15-11-7-6-10-14(15)16(21(25)28)17-18(24)20(27)13-9-5-4-8-12(13)19(17)26/h4-11,16H,1-3H3.
What are the key properties of tert-butyl 3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-oxo-3H-indole-1-carboxylate?
tert-butyl 3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-oxo-3H-indole-1-carboxylate has a molecular weight of 423.85 g/mol, XLogP of 4.62, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-oxo-3H-indole-1-carboxylate is sourced from PubChem (CID 71739998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).