N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2,3-dihydroxybenzamide

C16H13ClFNO3 — CID 142729740

IUPACN-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2,3-dihydroxybenzamide
SMILESO=C(N[C@@H]1CCc2c(F)cc(Cl)cc21)c1cccc(O)c1O
InChIInChI=1S/C16H13ClFNO3/c17-8-6-11-9(12(18)7-8)4-5-13(11)19-16(22)10-2-1-3-14(20)15(10)21/h1-3,6-7,13,20-21H,4-5H2,(H,19,22)/t13-/m1/s1
InChIKeyALSFRGKYBAKRRQ-CYBMUJFWSA-N
MW321.74 g/mol
LogP3.31
Rot. Bonds2

About N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2,3-dihydroxybenzamide

N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2,3-dihydroxybenzamide (PubChem CID 142729740) has the molecular formula C16H13ClFNO3 and a molecular weight of 321.74 g/mol. Its IUPAC name is N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2,3-dihydroxybenzamide.

Molecular Properties

Compound NameN-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2,3-dihydroxybenzamide
PubChem CID142729740
Molecular FormulaC16H13ClFNO3
Molecular Weight321.74 g/mol
Exact Mass321.06
IUPAC NameN-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2,3-dihydroxybenzamide
SMILESO=C(N[C@@H]1CCc2c(F)cc(Cl)cc21)c1cccc(O)c1O
InChIInChI=1S/C16H13ClFNO3/c17-8-6-11-9(12(18)7-8)4-5-13(11)19-16(22)10-2-1-3-14(20)15(10)21/h1-3,6-7,13,20-21H,4-5H2,(H,19,22)/t13-/m1/s1
InChIKeyALSFRGKYBAKRRQ-CYBMUJFWSA-N
XLogP3.31
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2,3-dihydroxybenzamide?
The IUPAC name of N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2,3-dihydroxybenzamide (CID 142729740) is N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2,3-dihydroxybenzamide.
What is the SMILES notation for N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2,3-dihydroxybenzamide?
The canonical SMILES for N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2,3-dihydroxybenzamide is O=C(N[C@@H]1CCc2c(F)cc(Cl)cc21)c1cccc(O)c1O.
What is the InChIKey of N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2,3-dihydroxybenzamide?
The InChIKey is ALSFRGKYBAKRRQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H13ClFNO3/c17-8-6-11-9(12(18)7-8)4-5-13(11)19-16(22)10-2-1-3-14(20)15(10)21/h1-3,6-7,13,20-21H,4-5H2,(H,19,22)/t13-/m1/s1.
What are the key properties of N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2,3-dihydroxybenzamide?
N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2,3-dihydroxybenzamide has a molecular weight of 321.74 g/mol, XLogP of 3.31, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2,3-dihydroxybenzamide is sourced from PubChem (CID 142729740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).