N-[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N,1-dimethylpyrrole-2-carboxamide

C16H16Cl2N2O2 — CID 99795247

IUPACN-[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N,1-dimethylpyrrole-2-carboxamide
SMILESCN(C(=O)c1cccn1C)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O
InChIInChI=1S/C16H16Cl2N2O2/c1-19-5-3-4-13(19)16(22)20(2)15-11-6-9(17)7-12(18)10(11)8-14(15)21/h3-7,14-15,21H,8H2,1-2H3/t14-,15+/m0/s1
InChIKeyFSDMJEUBLGJAKZ-LSDHHAIUSA-N
MW339.22 g/mol
LogP3.06
Rot. Bonds2

About N-[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N,1-dimethylpyrrole-2-carboxamide

N-[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N,1-dimethylpyrrole-2-carboxamide (PubChem CID 99795247) has the molecular formula C16H16Cl2N2O2 and a molecular weight of 339.22 g/mol. Its IUPAC name is N-[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N,1-dimethylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N,1-dimethylpyrrole-2-carboxamide
PubChem CID99795247
Molecular FormulaC16H16Cl2N2O2
Molecular Weight339.22 g/mol
Exact Mass338.06
IUPAC NameN-[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N,1-dimethylpyrrole-2-carboxamide
SMILESCN(C(=O)c1cccn1C)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O
InChIInChI=1S/C16H16Cl2N2O2/c1-19-5-3-4-13(19)16(22)20(2)15-11-6-9(17)7-12(18)10(11)8-14(15)21/h3-7,14-15,21H,8H2,1-2H3/t14-,15+/m0/s1
InChIKeyFSDMJEUBLGJAKZ-LSDHHAIUSA-N
XLogP3.06
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N,1-dimethylpyrrole-2-carboxamide?
The IUPAC name of N-[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N,1-dimethylpyrrole-2-carboxamide (CID 99795247) is N-[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N,1-dimethylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N,1-dimethylpyrrole-2-carboxamide?
The canonical SMILES for N-[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N,1-dimethylpyrrole-2-carboxamide is CN(C(=O)c1cccn1C)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O.
What is the InChIKey of N-[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N,1-dimethylpyrrole-2-carboxamide?
The InChIKey is FSDMJEUBLGJAKZ-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H16Cl2N2O2/c1-19-5-3-4-13(19)16(22)20(2)15-11-6-9(17)7-12(18)10(11)8-14(15)21/h3-7,14-15,21H,8H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of N-[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N,1-dimethylpyrrole-2-carboxamide?
N-[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N,1-dimethylpyrrole-2-carboxamide has a molecular weight of 339.22 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N,1-dimethylpyrrole-2-carboxamide is sourced from PubChem (CID 99795247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).