N-[(2-bromo-5-methylphenyl)methylsulfonyl]-2,3-dihydro-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid

C19H18BrF3N2O5S — CID 166323269

IUPACN-[(2-bromo-5-methylphenyl)methylsulfonyl]-2,3-dihydro-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(Br)c(CS(=O)(=O)NC(=O)c2ccc3c(c2)NCC3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17BrN2O3S.C2HF3O2/c1-11-2-5-15(18)14(8-11)10-24(22,23)20-17(21)13-4-3-12-6-7-19-16(12)9-13;3-2(4,5)1(6)7/h2-5,8-9,19H,6-7,10H2,1H3,(H,20,21);(H,6,7)
InChIKeyZRHXUMPMNPVTCO-UHFFFAOYSA-N
MW523.33 g/mol
LogP3.62
Rot. Bonds4

About N-[(2-bromo-5-methylphenyl)methylsulfonyl]-2,3-dihydro-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid

N-[(2-bromo-5-methylphenyl)methylsulfonyl]-2,3-dihydro-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166323269) has the molecular formula C19H18BrF3N2O5S and a molecular weight of 523.33 g/mol. Its IUPAC name is N-[(2-bromo-5-methylphenyl)methylsulfonyl]-2,3-dihydro-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2-bromo-5-methylphenyl)methylsulfonyl]-2,3-dihydro-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID166323269
Molecular FormulaC19H18BrF3N2O5S
Molecular Weight523.33 g/mol
Exact Mass522.01
IUPAC NameN-[(2-bromo-5-methylphenyl)methylsulfonyl]-2,3-dihydro-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(Br)c(CS(=O)(=O)NC(=O)c2ccc3c(c2)NCC3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17BrN2O3S.C2HF3O2/c1-11-2-5-15(18)14(8-11)10-24(22,23)20-17(21)13-4-3-12-6-7-19-16(12)9-13;3-2(4,5)1(6)7/h2-5,8-9,19H,6-7,10H2,1H3,(H,20,21);(H,6,7)
InChIKeyZRHXUMPMNPVTCO-UHFFFAOYSA-N
XLogP3.62
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.33
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-methylphenyl)methylsulfonyl]-2,3-dihydro-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2-bromo-5-methylphenyl)methylsulfonyl]-2,3-dihydro-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid (CID 166323269) is N-[(2-bromo-5-methylphenyl)methylsulfonyl]-2,3-dihydro-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2-bromo-5-methylphenyl)methylsulfonyl]-2,3-dihydro-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2-bromo-5-methylphenyl)methylsulfonyl]-2,3-dihydro-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(Br)c(CS(=O)(=O)NC(=O)c2ccc3c(c2)NCC3)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2-bromo-5-methylphenyl)methylsulfonyl]-2,3-dihydro-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZRHXUMPMNPVTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O3S.C2HF3O2/c1-11-2-5-15(18)14(8-11)10-24(22,23)20-17(21)13-4-3-12-6-7-19-16(12)9-13;3-2(4,5)1(6)7/h2-5,8-9,19H,6-7,10H2,1H3,(H,20,21);(H,6,7).
What are the key properties of N-[(2-bromo-5-methylphenyl)methylsulfonyl]-2,3-dihydro-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid?
N-[(2-bromo-5-methylphenyl)methylsulfonyl]-2,3-dihydro-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 523.33 g/mol, XLogP of 3.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-methylphenyl)methylsulfonyl]-2,3-dihydro-1H-indole-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166323269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).