[(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentyl] methanesulfonate;3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfanylcyclopentyl]indole

C32H34Br2N4O3S2 — CID 157423774

IUPAC[(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentyl] methanesulfonate;3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfanylcyclopentyl]indole
SMILES[C-]#[N+]c1cc2c(Br)cn([C@@H]3CC[C@@H](OS(C)(=O)=O)C3)c2cc1C.[C-]#[N+]c1cc2c(Br)cn([C@@H]3CC[C@H](SC)C3)c2cc1C
InChIInChI=1S/C16H17BrN2O3S.C16H17BrN2S/c1-10-6-16-13(8-15(10)18-2)14(17)9-19(16)11-4-5-12(7-11)22-23(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/t11-,12-;11-,12+/m11/s1
InChIKeyBPSJWKPUSGEBTQ-VAMWZMCWSA-N
MW746.59 g/mol
LogP10.05
Rot. Bonds5

About [(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentyl] methanesulfonate;3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfanylcyclopentyl]indole

[(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentyl] methanesulfonate;3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfanylcyclopentyl]indole (PubChem CID 157423774) has the molecular formula C32H34Br2N4O3S2 and a molecular weight of 746.59 g/mol. Its IUPAC name is [(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentyl] methanesulfonate;3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfanylcyclopentyl]indole.

Molecular Properties

Compound Name[(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentyl] methanesulfonate;3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfanylcyclopentyl]indole
PubChem CID157423774
Molecular FormulaC32H34Br2N4O3S2
Molecular Weight746.59 g/mol
Exact Mass744.04
IUPAC Name[(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentyl] methanesulfonate;3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfanylcyclopentyl]indole
SMILES[C-]#[N+]c1cc2c(Br)cn([C@@H]3CC[C@@H](OS(C)(=O)=O)C3)c2cc1C.[C-]#[N+]c1cc2c(Br)cn([C@@H]3CC[C@H](SC)C3)c2cc1C
InChIInChI=1S/C16H17BrN2O3S.C16H17BrN2S/c1-10-6-16-13(8-15(10)18-2)14(17)9-19(16)11-4-5-12(7-11)22-23(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/t11-,12-;11-,12+/m11/s1
InChIKeyBPSJWKPUSGEBTQ-VAMWZMCWSA-N
XLogP10.05
TPSA61.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.59
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentyl] methanesulfonate;3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfanylcyclopentyl]indole?
The IUPAC name of [(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentyl] methanesulfonate;3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfanylcyclopentyl]indole (CID 157423774) is [(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentyl] methanesulfonate;3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfanylcyclopentyl]indole.
What is the SMILES notation for [(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentyl] methanesulfonate;3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfanylcyclopentyl]indole?
The canonical SMILES for [(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentyl] methanesulfonate;3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfanylcyclopentyl]indole is [C-]#[N+]c1cc2c(Br)cn([C@@H]3CC[C@@H](OS(C)(=O)=O)C3)c2cc1C.[C-]#[N+]c1cc2c(Br)cn([C@@H]3CC[C@H](SC)C3)c2cc1C.
What is the InChIKey of [(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentyl] methanesulfonate;3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfanylcyclopentyl]indole?
The InChIKey is BPSJWKPUSGEBTQ-VAMWZMCWSA-N. The full InChI is InChI=1S/C16H17BrN2O3S.C16H17BrN2S/c1-10-6-16-13(8-15(10)18-2)14(17)9-19(16)11-4-5-12(7-11)22-23(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/t11-,12-;11-,12+/m11/s1.
What are the key properties of [(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentyl] methanesulfonate;3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfanylcyclopentyl]indole?
[(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentyl] methanesulfonate;3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfanylcyclopentyl]indole has a molecular weight of 746.59 g/mol, XLogP of 10.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentyl] methanesulfonate;3-bromo-5-isocyano-6-methyl-1-[(1R,3S)-3-methylsulfanylcyclopentyl]indole is sourced from PubChem (CID 157423774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).