methyl 3-(3-fluoroanilino)-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindole-6-carboxylate

C21H18FN3O3 — CID 146516174

IUPACmethyl 3-(3-fluoroanilino)-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindole-6-carboxylate
SMILESCOC(=O)C1CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2cccc(F)c2)C1
InChIInChI=1S/C21H18FN3O3/c1-28-21(27)13-9-16-18(17(26)10-13)20(24-15-4-2-3-14(22)11-15)19(25-16)12-5-7-23-8-6-12/h2-8,11,13,24-25H,9-10H2,1H3
InChIKeyNEULTNJRTUQMDR-UHFFFAOYSA-N
MW379.39 g/mol
LogP3.88
Rot. Bonds4

About methyl 3-(3-fluoroanilino)-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindole-6-carboxylate

methyl 3-(3-fluoroanilino)-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindole-6-carboxylate (PubChem CID 146516174) has the molecular formula C21H18FN3O3 and a molecular weight of 379.39 g/mol. Its IUPAC name is methyl 3-(3-fluoroanilino)-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-fluoroanilino)-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindole-6-carboxylate
PubChem CID146516174
Molecular FormulaC21H18FN3O3
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC Namemethyl 3-(3-fluoroanilino)-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindole-6-carboxylate
SMILESCOC(=O)C1CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2cccc(F)c2)C1
InChIInChI=1S/C21H18FN3O3/c1-28-21(27)13-9-16-18(17(26)10-13)20(24-15-4-2-3-14(22)11-15)19(25-16)12-5-7-23-8-6-12/h2-8,11,13,24-25H,9-10H2,1H3
InChIKeyNEULTNJRTUQMDR-UHFFFAOYSA-N
XLogP3.88
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-(3-fluoroanilino)-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindole-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-(3-fluoroanilino)-2-pyridin-4-yl-6-(trifluoromethyl)-1,5,6,7-tetrahydroindol-4-one
CID 118606900
methyl 3-anilino-2-[3-(2-hydroxyethoxy)-4-pyridinyl]-4-oxo-1,5,6,7-tetrahydroindole-6-carboxylate
CID 134575266
N-[4-[3-(3-fluoroanilino)-4-oxo-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]cyclopropanecarboxamide
CID 118607092
3-[3-(1-hydroxypropyl)anilino]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
CID 118606985
6,6-dimethyl-3-(3-phenoxyanilino)-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
CID 118607314
3-(3-benzylanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
CID 118613477
[4-[3-(3-fluoroanilino)-4-oxo-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]carbamic acid
CID 118607107
(2S)-2-amino-N-[(3-anilino-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-6-yl)methyl]propanamide
CID 134563216
3-[4-fluoro-3-(trifluoromethoxy)anilino]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
CID 118607160
6,6-dimethyl-2-pyridin-4-yl-3-(3-thiophen-2-ylanilino)-5,7-dihydro-1H-indol-4-one
CID 118606762
N-[4-(3-anilino-6-methyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-fluoro-2-methylpropanamide
CID 134582075
4-[3-(3-fluoroanilino)-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl]pyridine-3-carbonitrile
CID 118607111

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-fluoroanilino)-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindole-6-carboxylate?
The IUPAC name of methyl 3-(3-fluoroanilino)-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindole-6-carboxylate (CID 146516174) is methyl 3-(3-fluoroanilino)-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindole-6-carboxylate.
What is the SMILES notation for methyl 3-(3-fluoroanilino)-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindole-6-carboxylate?
The canonical SMILES for methyl 3-(3-fluoroanilino)-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindole-6-carboxylate is COC(=O)C1CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2cccc(F)c2)C1.
What is the InChIKey of methyl 3-(3-fluoroanilino)-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindole-6-carboxylate?
The InChIKey is NEULTNJRTUQMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3/c1-28-21(27)13-9-16-18(17(26)10-13)20(24-15-4-2-3-14(22)11-15)19(25-16)12-5-7-23-8-6-12/h2-8,11,13,24-25H,9-10H2,1H3.
What are the key properties of methyl 3-(3-fluoroanilino)-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindole-6-carboxylate?
methyl 3-(3-fluoroanilino)-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindole-6-carboxylate has a molecular weight of 379.39 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-fluoroanilino)-4-oxo-2-pyridin-4-yl-1,5,6,7-tetrahydroindole-6-carboxylate is sourced from PubChem (CID 146516174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).