1-(benzenesulfonyl)-5-bromo-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine;methane

C31H34BrN5O4S2 — CID 158662215

IUPAC1-(benzenesulfonyl)-5-bromo-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine;methane
SMILESC.C.Cc1nc2c(cc1Br)CCN2S(=O)(=O)c1ccccc1.[C-]#[N+]c1cc2c(nc1C)N(S(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C15H13N3O2S.C14H13BrN2O2S.2CH4/c1-11-14(16-2)10-12-8-9-18(15(12)17-11)21(19,20)13-6-4-3-5-7-13;1-10-13(15)9-11-7-8-17(14(11)16-10)20(18,19)12-5-3-2-4-6-12;;/h3-7,10H,8-9H2,1H3;2-6,9H,7-8H2,1H3;2*1H4
InChIKeyICWYXGVJPBXSQL-UHFFFAOYSA-N
MW684.68 g/mol
LogP6.87
Rot. Bonds4

About 1-(benzenesulfonyl)-5-bromo-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine;methane

1-(benzenesulfonyl)-5-bromo-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine;methane (PubChem CID 158662215) has the molecular formula C31H34BrN5O4S2 and a molecular weight of 684.68 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-bromo-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine;methane.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-bromo-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine;methane
PubChem CID158662215
Molecular FormulaC31H34BrN5O4S2
Molecular Weight684.68 g/mol
Exact Mass683.12
IUPAC Name1-(benzenesulfonyl)-5-bromo-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine;methane
SMILESC.C.Cc1nc2c(cc1Br)CCN2S(=O)(=O)c1ccccc1.[C-]#[N+]c1cc2c(nc1C)N(S(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C15H13N3O2S.C14H13BrN2O2S.2CH4/c1-11-14(16-2)10-12-8-9-18(15(12)17-11)21(19,20)13-6-4-3-5-7-13;1-10-13(15)9-11-7-8-17(14(11)16-10)20(18,19)12-5-3-2-4-6-12;;/h3-7,10H,8-9H2,1H3;2-6,9H,7-8H2,1H3;2*1H4
InChIKeyICWYXGVJPBXSQL-UHFFFAOYSA-N
XLogP6.87
TPSA104.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.68
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(benzenesulfonyl)-5-bromo-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine;methane with MolForge

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Related Compounds

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CID 67961663
1-(4-tert-butylphenyl)sulfonyl-8-methyl-2,3-dihydropyrrolo[2,3-b]quinoline
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4-[1-(benzenesulfonyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]but-3-en-2-one
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CID 20996246
1-(benzenesulfonyl)-2,3-dihydropyrrolo[3,2-c]pyridine
CID 86768717
1-(3-methylphenyl)sulfonyl-2,3-dihydroindole
CID 5010201
1-(benzenesulfonyl)-2,3-dihydroindol-5-amine
CID 16642564
methyl 3-[1-(benzenesulfonyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate
CID 123716885
7-methyl-1-(4-propan-2-ylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]quinoline
CID 20996313
1-(benzenesulfonyl)-5-(4-methylpiperazin-1-yl)-2,3-dihydroindole
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2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]propanal
CID 174519680

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-bromo-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine;methane?
The IUPAC name of 1-(benzenesulfonyl)-5-bromo-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine;methane (CID 158662215) is 1-(benzenesulfonyl)-5-bromo-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine;methane.
What is the SMILES notation for 1-(benzenesulfonyl)-5-bromo-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine;methane?
The canonical SMILES for 1-(benzenesulfonyl)-5-bromo-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine;methane is C.C.Cc1nc2c(cc1Br)CCN2S(=O)(=O)c1ccccc1.[C-]#[N+]c1cc2c(nc1C)N(S(=O)(=O)c1ccccc1)CC2.
What is the InChIKey of 1-(benzenesulfonyl)-5-bromo-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine;methane?
The InChIKey is ICWYXGVJPBXSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S.C14H13BrN2O2S.2CH4/c1-11-14(16-2)10-12-8-9-18(15(12)17-11)21(19,20)13-6-4-3-5-7-13;1-10-13(15)9-11-7-8-17(14(11)16-10)20(18,19)12-5-3-2-4-6-12;;/h3-7,10H,8-9H2,1H3;2-6,9H,7-8H2,1H3;2*1H4.
What are the key properties of 1-(benzenesulfonyl)-5-bromo-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine;methane?
1-(benzenesulfonyl)-5-bromo-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine;methane has a molecular weight of 684.68 g/mol, XLogP of 6.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-bromo-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine;methane is sourced from PubChem (CID 158662215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).