ethyl 5-fluoro-1-methyl-3-(4-oxo-3H-quinazolin-2-yl)indole-2-carboxylate

C20H16FN3O3 — CID 139230258

IUPACethyl 5-fluoro-1-methyl-3-(4-oxo-3H-quinazolin-2-yl)indole-2-carboxylate
SMILESCCOC(=O)c1c(-c2nc3ccccc3c(=O)[nH]2)c2cc(F)ccc2n1C
InChIInChI=1S/C20H16FN3O3/c1-3-27-20(26)17-16(13-10-11(21)8-9-15(13)24(17)2)18-22-14-7-5-4-6-12(14)19(25)23-18/h4-10H,3H2,1-2H3,(H,22,23,25)
InChIKeyUKLWMHSGPUJLHO-UHFFFAOYSA-N
MW365.36 g/mol
LogP3.40
Rot. Bonds3

About ethyl 5-fluoro-1-methyl-3-(4-oxo-3H-quinazolin-2-yl)indole-2-carboxylate

ethyl 5-fluoro-1-methyl-3-(4-oxo-3H-quinazolin-2-yl)indole-2-carboxylate (PubChem CID 139230258) has the molecular formula C20H16FN3O3 and a molecular weight of 365.36 g/mol. Its IUPAC name is ethyl 5-fluoro-1-methyl-3-(4-oxo-3H-quinazolin-2-yl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoro-1-methyl-3-(4-oxo-3H-quinazolin-2-yl)indole-2-carboxylate
PubChem CID139230258
Molecular FormulaC20H16FN3O3
Molecular Weight365.36 g/mol
Exact Mass365.12
IUPAC Nameethyl 5-fluoro-1-methyl-3-(4-oxo-3H-quinazolin-2-yl)indole-2-carboxylate
SMILESCCOC(=O)c1c(-c2nc3ccccc3c(=O)[nH]2)c2cc(F)ccc2n1C
InChIInChI=1S/C20H16FN3O3/c1-3-27-20(26)17-16(13-10-11(21)8-9-15(13)24(17)2)18-22-14-7-5-4-6-12(14)19(25)23-18/h4-10H,3H2,1-2H3,(H,22,23,25)
InChIKeyUKLWMHSGPUJLHO-UHFFFAOYSA-N
XLogP3.40
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-Carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]indole-2-carboxylate
CID 446979
Ethyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate
CID 10860637
(3-Carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate
CID 11761967
NAD Synthetase Inhibitor, 5
CID 9848561
ethyl 3-{[(1E)-1-(diethylamino)ethylidene]amino}-5-fluoro-1H-indole-2-carboxylate
CID 657793
ethyl 5-fluoro-3-[({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}acetyl)amino]-1H-indole-2-carboxylate
CID 5389213
Ethyl 4-(1,5-dimethyl-1H-indole-2-amido)benzoate
CID 16014887
ethyl 1-(2-fluorobenzyl)-3-formyl-1H-indole-2-carboxylate
CID 5236933
ethyl 1-benzyl-3-formyl-1H-indole-2-carboxylate
CID 5236936
(4-oxo-1H-quinazolin-2-yl)methyl 2-ethyl-3-methylquinoline-4-carboxylate
CID 135452157
Ethyl 1-[(3-carbamimidoylphenyl)methyl]indole-2-carboxylate
CID 9885116
Dimethyl 1-[(3-carbamimidoylphenyl)methyl]indole-2,3-dicarboxylate
CID 9956768

Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-1-methyl-3-(4-oxo-3H-quinazolin-2-yl)indole-2-carboxylate?
The IUPAC name of ethyl 5-fluoro-1-methyl-3-(4-oxo-3H-quinazolin-2-yl)indole-2-carboxylate (CID 139230258) is ethyl 5-fluoro-1-methyl-3-(4-oxo-3H-quinazolin-2-yl)indole-2-carboxylate.
What is the SMILES notation for ethyl 5-fluoro-1-methyl-3-(4-oxo-3H-quinazolin-2-yl)indole-2-carboxylate?
The canonical SMILES for ethyl 5-fluoro-1-methyl-3-(4-oxo-3H-quinazolin-2-yl)indole-2-carboxylate is CCOC(=O)c1c(-c2nc3ccccc3c(=O)[nH]2)c2cc(F)ccc2n1C.
What is the InChIKey of ethyl 5-fluoro-1-methyl-3-(4-oxo-3H-quinazolin-2-yl)indole-2-carboxylate?
The InChIKey is UKLWMHSGPUJLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O3/c1-3-27-20(26)17-16(13-10-11(21)8-9-15(13)24(17)2)18-22-14-7-5-4-6-12(14)19(25)23-18/h4-10H,3H2,1-2H3,(H,22,23,25).
What are the key properties of ethyl 5-fluoro-1-methyl-3-(4-oxo-3H-quinazolin-2-yl)indole-2-carboxylate?
ethyl 5-fluoro-1-methyl-3-(4-oxo-3H-quinazolin-2-yl)indole-2-carboxylate has a molecular weight of 365.36 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-1-methyl-3-(4-oxo-3H-quinazolin-2-yl)indole-2-carboxylate is sourced from PubChem (CID 139230258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).