3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfanylcyclopentyl]indole;3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfonylcyclopentyl]indole

C32H34Br2N4O2S2 — CID 158616563

IUPAC3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfanylcyclopentyl]indole;3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfonylcyclopentyl]indole
SMILES[C-]#[N+]c1cc2c(Br)cn([C@@H]3CC[C@H](S(C)(=O)=O)C3)c2cc1C.[C-]#[N+]c1cc2c(Br)cn([C@@H]3CC[C@H](SC)C3)c2cc1C
InChIInChI=1S/C16H17BrN2O2S.C16H17BrN2S/c1-10-6-16-13(8-15(10)18-2)14(17)9-19(16)11-4-5-12(7-11)22(3,20)21;1-10-6-16-13(8-15(10)18-2)14(17)9-19(16)11-4-5-12(7-11)20-3/h6,8-9,11-12H,4-5,7H2,1,3H3;6,8-9,11-12H,4-5,7H2,1,3H3/t2*11-,12+/m11/s1
InChIKeyHXLSNNWJGBJSOL-HERGQZGSSA-N
MW730.59 g/mol
LogP10.12
Rot. Bonds4

About 3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfanylcyclopentyl]indole;3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfonylcyclopentyl]indole

3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfanylcyclopentyl]indole;3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfonylcyclopentyl]indole (PubChem CID 158616563) has the molecular formula C32H34Br2N4O2S2 and a molecular weight of 730.59 g/mol. Its IUPAC name is 3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfanylcyclopentyl]indole;3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfonylcyclopentyl]indole.

Molecular Properties

Compound Name3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfanylcyclopentyl]indole;3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfonylcyclopentyl]indole
PubChem CID158616563
Molecular FormulaC32H34Br2N4O2S2
Molecular Weight730.59 g/mol
Exact Mass728.05
IUPAC Name3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfanylcyclopentyl]indole;3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfonylcyclopentyl]indole
SMILES[C-]#[N+]c1cc2c(Br)cn([C@@H]3CC[C@H](S(C)(=O)=O)C3)c2cc1C.[C-]#[N+]c1cc2c(Br)cn([C@@H]3CC[C@H](SC)C3)c2cc1C
InChIInChI=1S/C16H17BrN2O2S.C16H17BrN2S/c1-10-6-16-13(8-15(10)18-2)14(17)9-19(16)11-4-5-12(7-11)22(3,20)21;1-10-6-16-13(8-15(10)18-2)14(17)9-19(16)11-4-5-12(7-11)20-3/h6,8-9,11-12H,4-5,7H2,1,3H3;6,8-9,11-12H,4-5,7H2,1,3H3/t2*11-,12+/m11/s1
InChIKeyHXLSNNWJGBJSOL-HERGQZGSSA-N
XLogP10.12
TPSA52.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.59
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfanylcyclopentyl]indole;3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfonylcyclopentyl]indole?
The IUPAC name of 3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfanylcyclopentyl]indole;3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfonylcyclopentyl]indole (CID 158616563) is 3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfanylcyclopentyl]indole;3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfonylcyclopentyl]indole.
What is the SMILES notation for 3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfanylcyclopentyl]indole;3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfonylcyclopentyl]indole?
The canonical SMILES for 3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfanylcyclopentyl]indole;3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfonylcyclopentyl]indole is [C-]#[N+]c1cc2c(Br)cn([C@@H]3CC[C@H](S(C)(=O)=O)C3)c2cc1C.[C-]#[N+]c1cc2c(Br)cn([C@@H]3CC[C@H](SC)C3)c2cc1C.
What is the InChIKey of 3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfanylcyclopentyl]indole;3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfonylcyclopentyl]indole?
The InChIKey is HXLSNNWJGBJSOL-HERGQZGSSA-N. The full InChI is InChI=1S/C16H17BrN2O2S.C16H17BrN2S/c1-10-6-16-13(8-15(10)18-2)14(17)9-19(16)11-4-5-12(7-11)22(3,20)21;1-10-6-16-13(8-15(10)18-2)14(17)9-19(16)11-4-5-12(7-11)20-3/h6,8-9,11-12H,4-5,7H2,1,3H3;6,8-9,11-12H,4-5,7H2,1,3H3/t2*11-,12+/m11/s1.
What are the key properties of 3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfanylcyclopentyl]indole;3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfonylcyclopentyl]indole?
3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfanylcyclopentyl]indole;3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfonylcyclopentyl]indole has a molecular weight of 730.59 g/mol, XLogP of 10.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfanylcyclopentyl]indole;3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfonylcyclopentyl]indole is sourced from PubChem (CID 158616563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).