[(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentyl] methanesulfonate;trans-(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentan-1-ol

C31H32Br2N4O4S — CID 158460368

IUPAC[(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentyl] methanesulfonate;trans-(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentan-1-ol
SMILES[C-]#[N+]c1cc2c(Br)cn([C@@H]3CC[C@@H](O)C3)c2cc1C.[C-]#[N+]c1cc2c(Br)cn([C@@H]3CC[C@@H](OS(C)(=O)=O)C3)c2cc1C
InChIInChI=1S/C16H17BrN2O3S.C15H15BrN2O/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;1-9-5-15-12(7-14(9)17-2)13(16)8-18(15)10-3-4-11(19)6-10/h6,8-9,11-12H,4-5,7H2,1,3H3;5,7-8,10-11,19H,3-4,6H2,1H3/t11-,12-;10-,11-/m11/s1
InChIKeyHFCBXRVWGVPJQK-WNVUATMASA-N
MW716.50 g/mol
LogP8.68
Rot. Bonds4

About [(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentyl] methanesulfonate;trans-(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentan-1-ol

[(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentyl] methanesulfonate;trans-(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentan-1-ol (PubChem CID 158460368) has the molecular formula C31H32Br2N4O4S and a molecular weight of 716.50 g/mol. Its IUPAC name is [(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentyl] methanesulfonate;trans-(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentan-1-ol.

Molecular Properties

Compound Name[(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentyl] methanesulfonate;trans-(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentan-1-ol
PubChem CID158460368
Molecular FormulaC31H32Br2N4O4S
Molecular Weight716.50 g/mol
Exact Mass714.05
IUPAC Name[(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentyl] methanesulfonate;trans-(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentan-1-ol
SMILES[C-]#[N+]c1cc2c(Br)cn([C@@H]3CC[C@@H](O)C3)c2cc1C.[C-]#[N+]c1cc2c(Br)cn([C@@H]3CC[C@@H](OS(C)(=O)=O)C3)c2cc1C
InChIInChI=1S/C16H17BrN2O3S.C15H15BrN2O/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;1-9-5-15-12(7-14(9)17-2)13(16)8-18(15)10-3-4-11(19)6-10/h6,8-9,11-12H,4-5,7H2,1,3H3;5,7-8,10-11,19H,3-4,6H2,1H3/t11-,12-;10-,11-/m11/s1
InChIKeyHFCBXRVWGVPJQK-WNVUATMASA-N
XLogP8.68
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.50
LogP ≤ 58.68
H-Bond Donors ≤ 51
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'}

Analyze [(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentyl] methanesulfonate;trans-(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentan-1-ol with MolForge

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Related Compounds

4-(3-Bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol
CID 145759842
[(1S,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentyl] methanesulfonate
CID 145769160
cis-(1S,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentan-1-ol
CID 145769172
trans-(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentan-1-ol
CID 145769182
[(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentyl] methanesulfonate
CID 145769185
3-(3-Bromo-5-isocyano-6-methylindol-1-yl)propane-1,2-diol;3-bromo-5-isocyano-6-methyl-1-prop-2-enylindole
CID 157212872
[(1S,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentyl] methanesulfonate;3-bromo-5-isocyano-6-methyl-1-[(1R,3R)-3-methylsulfanylcyclopentyl]indole
CID 157423773
[(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
3-Bromo-1-but-3-enyl-5-isocyano-6-methylindole;4-(3-bromo-5-isocyano-6-methylindol-1-yl)butane-1,2-diol
CID 158383106
[(1S,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentyl] methanesulfonate;cis-(1S,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentan-1-ol
CID 158460367
3-bromo-5-isocyano-6-methyl-1-[(1R,3R)-3-methylsulfanylcyclopentyl]indole;3-bromo-5-isocyano-6-methyl-1-[(1R,3R)-3-methylsulfonylcyclopentyl]indole
CID 158616562
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

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentyl] methanesulfonate;trans-(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentan-1-ol?
The IUPAC name of [(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentyl] methanesulfonate;trans-(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentan-1-ol (CID 158460368) is [(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentyl] methanesulfonate;trans-(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentan-1-ol.
What is the SMILES notation for [(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentyl] methanesulfonate;trans-(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentan-1-ol?
The canonical SMILES for [(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentyl] methanesulfonate;trans-(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentan-1-ol is [C-]#[N+]c1cc2c(Br)cn([C@@H]3CC[C@@H](O)C3)c2cc1C.[C-]#[N+]c1cc2c(Br)cn([C@@H]3CC[C@@H](OS(C)(=O)=O)C3)c2cc1C.
What is the InChIKey of [(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentyl] methanesulfonate;trans-(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentan-1-ol?
The InChIKey is HFCBXRVWGVPJQK-WNVUATMASA-N. The full InChI is InChI=1S/C16H17BrN2O3S.C15H15BrN2O/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;1-9-5-15-12(7-14(9)17-2)13(16)8-18(15)10-3-4-11(19)6-10/h6,8-9,11-12H,4-5,7H2,1,3H3;5,7-8,10-11,19H,3-4,6H2,1H3/t11-,12-;10-,11-/m11/s1.
What are the key properties of [(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentyl] methanesulfonate;trans-(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentan-1-ol?
[(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentyl] methanesulfonate;trans-(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentan-1-ol has a molecular weight of 716.50 g/mol, XLogP of 8.68, 4 rotatable bonds, 1 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;trans-(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentan-1-ol is sourced from PubChem (CID 158460368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).