methyl 3-amino-2-(6-fluoro-2,3-dihydroindol-1-yl)benzoate

C16H15FN2O2 — CID 103501354

IUPACmethyl 3-amino-2-(6-fluoro-2,3-dihydroindol-1-yl)benzoate
SMILESCOC(=O)c1cccc(N)c1N1CCc2ccc(F)cc21
InChIInChI=1S/C16H15FN2O2/c1-21-16(20)12-3-2-4-13(18)15(12)19-8-7-10-5-6-11(17)9-14(10)19/h2-6,9H,7-8,18H2,1H3
InChIKeyPRHIPYWZVSAXLS-UHFFFAOYSA-N
MW286.31 g/mol
LogP2.89
Rot. Bonds2

About methyl 3-amino-2-(6-fluoro-2,3-dihydroindol-1-yl)benzoate

methyl 3-amino-2-(6-fluoro-2,3-dihydroindol-1-yl)benzoate (PubChem CID 103501354) has the molecular formula C16H15FN2O2 and a molecular weight of 286.31 g/mol. Its IUPAC name is methyl 3-amino-2-(6-fluoro-2,3-dihydroindol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(6-fluoro-2,3-dihydroindol-1-yl)benzoate
PubChem CID103501354
Molecular FormulaC16H15FN2O2
Molecular Weight286.31 g/mol
Exact Mass286.11
IUPAC Namemethyl 3-amino-2-(6-fluoro-2,3-dihydroindol-1-yl)benzoate
SMILESCOC(=O)c1cccc(N)c1N1CCc2ccc(F)cc21
InChIInChI=1S/C16H15FN2O2/c1-21-16(20)12-3-2-4-13(18)15(12)19-8-7-10-5-6-11(17)9-14(10)19/h2-6,9H,7-8,18H2,1H3
InChIKeyPRHIPYWZVSAXLS-UHFFFAOYSA-N
XLogP2.89
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-2-(3,4-dihydro-2H-quinolin-1-yl)benzoate
CID 115934046
3,5-difluoro-4-(6-fluoro-2,3-dihydroindol-1-yl)benzoic acid
CID 103496505
methyl 3-amino-2-morpholin-4-ylbenzoate
CID 112577589
methyl 3-(6-fluoro-2,3-dihydroindol-1-yl)-2-methylpropanoate
CID 103497970
3-amino-4-(6-fluoro-2,3-dihydroindol-1-yl)benzoic acid
CID 103501357
methyl 5-[(6-fluoro-2,3-dihydroindol-1-yl)sulfonyl]-2-hydroxybenzoate
CID 71882388
4-(6-fluoro-2,3-dihydroindol-1-yl)-2-methylbenzoic acid
CID 103496508
methyl 1-amino-1-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydroisoquinoline-8-carboxylate
CID 175047090
2-fluoro-4-(6-fluoro-2,3-dihydroindol-1-yl)benzoic acid
CID 103503554
methyl 3-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate
CID 115935018
2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)-2-phenylpropan-1-one
CID 103495274
methyl 3-amino-2-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 112577545

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(6-fluoro-2,3-dihydroindol-1-yl)benzoate?
The IUPAC name of methyl 3-amino-2-(6-fluoro-2,3-dihydroindol-1-yl)benzoate (CID 103501354) is methyl 3-amino-2-(6-fluoro-2,3-dihydroindol-1-yl)benzoate.
What is the SMILES notation for methyl 3-amino-2-(6-fluoro-2,3-dihydroindol-1-yl)benzoate?
The canonical SMILES for methyl 3-amino-2-(6-fluoro-2,3-dihydroindol-1-yl)benzoate is COC(=O)c1cccc(N)c1N1CCc2ccc(F)cc21.
What is the InChIKey of methyl 3-amino-2-(6-fluoro-2,3-dihydroindol-1-yl)benzoate?
The InChIKey is PRHIPYWZVSAXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2/c1-21-16(20)12-3-2-4-13(18)15(12)19-8-7-10-5-6-11(17)9-14(10)19/h2-6,9H,7-8,18H2,1H3.
What are the key properties of methyl 3-amino-2-(6-fluoro-2,3-dihydroindol-1-yl)benzoate?
methyl 3-amino-2-(6-fluoro-2,3-dihydroindol-1-yl)benzoate has a molecular weight of 286.31 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(6-fluoro-2,3-dihydroindol-1-yl)benzoate is sourced from PubChem (CID 103501354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).