methyl 2-(3H-inden-1-yl)-3-oxo-1H-benzo[f]indole-2-carboxylate

C23H17NO3 — CID 161394497

IUPACmethyl 2-(3H-inden-1-yl)-3-oxo-1H-benzo[f]indole-2-carboxylate
SMILESCOC(=O)C1(C2=CCc3ccccc32)Nc2cc3ccccc3cc2C1=O
InChIInChI=1S/C23H17NO3/c1-27-22(26)23(19-11-10-14-6-4-5-9-17(14)19)21(25)18-12-15-7-2-3-8-16(15)13-20(18)24-23/h2-9,11-13,24H,10H2,1H3
InChIKeyLPINWJFNFFCZIV-UHFFFAOYSA-N
MW355.39 g/mol
LogP4.00
Rot. Bonds2

About methyl 2-(3H-inden-1-yl)-3-oxo-1H-benzo[f]indole-2-carboxylate

methyl 2-(3H-inden-1-yl)-3-oxo-1H-benzo[f]indole-2-carboxylate (PubChem CID 161394497) has the molecular formula C23H17NO3 and a molecular weight of 355.39 g/mol. Its IUPAC name is methyl 2-(3H-inden-1-yl)-3-oxo-1H-benzo[f]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3H-inden-1-yl)-3-oxo-1H-benzo[f]indole-2-carboxylate
PubChem CID161394497
Molecular FormulaC23H17NO3
Molecular Weight355.39 g/mol
Exact Mass355.12
IUPAC Namemethyl 2-(3H-inden-1-yl)-3-oxo-1H-benzo[f]indole-2-carboxylate
SMILESCOC(=O)C1(C2=CCc3ccccc32)Nc2cc3ccccc3cc2C1=O
InChIInChI=1S/C23H17NO3/c1-27-22(26)23(19-11-10-14-6-4-5-9-17(14)19)21(25)18-12-15-7-2-3-8-16(15)13-20(18)24-23/h2-9,11-13,24H,10H2,1H3
InChIKeyLPINWJFNFFCZIV-UHFFFAOYSA-N
XLogP4.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-(3-fluorophenyl)-3-oxo-1H-benzo[g]indole-2-carboxylate
CID 171482579
methyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-benzo[g]indole-2-carboxylate
CID 171482607
ethyl (2R)-2-(4-fluorophenyl)-3-oxo-1H-benzo[g]indole-2-carboxylate
CID 171482637
(2R)-2-(4-fluorophenyl)-3-oxo-1H-benzo[g]indole-2-carboxylic acid
CID 175571213
(2R)-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-benzo[g]indole-2-carboxylic acid
CID 175571235
(2R)-2-(3-fluorophenyl)-3-oxo-1H-benzo[g]indole-2-carboxylic acid
CID 175571252
(1S)-1-[(2S)-2-methoxycarbonyl-5-methyl-3-oxo-1H-indol-2-yl]-2-oxo-3H-indene-1-carboxylic acid
CID 176437132
(1R)-1-[(2S)-2-methoxycarbonyl-5-methyl-3-oxo-1H-indol-2-yl]-2-oxo-3H-indene-1-carboxylic acid
CID 176437133
methyl (2S)-2-[(2S)-1-methoxy-1,3-dioxobutan-2-yl]-5-methyl-3-oxo-1H-indole-2-carboxylate
CID 176437135
methyl (2S)-3-[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalen-2-yl]-2-(methylamino)-3-oxopropanoate
CID 69348997
ethyl 2,5-dimethyl-3-oxo-1H-indole-2-carboxylate
CID 117648151
methyl 2-(3-chloroprop-2-enyl)-4,7-dimethyl-3-oxo-1H-indole-2-carboxylate
CID 142664189

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3H-inden-1-yl)-3-oxo-1H-benzo[f]indole-2-carboxylate?
The IUPAC name of methyl 2-(3H-inden-1-yl)-3-oxo-1H-benzo[f]indole-2-carboxylate (CID 161394497) is methyl 2-(3H-inden-1-yl)-3-oxo-1H-benzo[f]indole-2-carboxylate.
What is the SMILES notation for methyl 2-(3H-inden-1-yl)-3-oxo-1H-benzo[f]indole-2-carboxylate?
The canonical SMILES for methyl 2-(3H-inden-1-yl)-3-oxo-1H-benzo[f]indole-2-carboxylate is COC(=O)C1(C2=CCc3ccccc32)Nc2cc3ccccc3cc2C1=O.
What is the InChIKey of methyl 2-(3H-inden-1-yl)-3-oxo-1H-benzo[f]indole-2-carboxylate?
The InChIKey is LPINWJFNFFCZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO3/c1-27-22(26)23(19-11-10-14-6-4-5-9-17(14)19)21(25)18-12-15-7-2-3-8-16(15)13-20(18)24-23/h2-9,11-13,24H,10H2,1H3.
What are the key properties of methyl 2-(3H-inden-1-yl)-3-oxo-1H-benzo[f]indole-2-carboxylate?
methyl 2-(3H-inden-1-yl)-3-oxo-1H-benzo[f]indole-2-carboxylate has a molecular weight of 355.39 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3H-inden-1-yl)-3-oxo-1H-benzo[f]indole-2-carboxylate is sourced from PubChem (CID 161394497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).