1-(benzenesulfonyl)-3-bromo-5-isocyano-2,6-dimethylindole;1-(benzenesulfonyl)-5-isocyano-2,6-dimethylindole

C34H27BrN4O4S2 — CID 158381377

IUPAC1-(benzenesulfonyl)-3-bromo-5-isocyano-2,6-dimethylindole;1-(benzenesulfonyl)-5-isocyano-2,6-dimethylindole
SMILES[C-]#[N+]c1cc2c(Br)c(C)n(S(=O)(=O)c3ccccc3)c2cc1C.[C-]#[N+]c1cc2cc(C)n(S(=O)(=O)c3ccccc3)c2cc1C
InChIInChI=1S/C17H13BrN2O2S.C17H14N2O2S/c1-11-9-16-14(10-15(11)19-3)17(18)12(2)20(16)23(21,22)13-7-5-4-6-8-13;1-12-9-17-14(11-16(12)18-3)10-13(2)19(17)22(20,21)15-7-5-4-6-8-15/h4-10H,1-2H3;4-11H,1-2H3
InChIKeyGVVFTVGCMWWRRD-UHFFFAOYSA-N
MW699.65 g/mol
LogP8.85
Rot. Bonds4

About 1-(benzenesulfonyl)-3-bromo-5-isocyano-2,6-dimethylindole;1-(benzenesulfonyl)-5-isocyano-2,6-dimethylindole

1-(benzenesulfonyl)-3-bromo-5-isocyano-2,6-dimethylindole;1-(benzenesulfonyl)-5-isocyano-2,6-dimethylindole (PubChem CID 158381377) has the molecular formula C34H27BrN4O4S2 and a molecular weight of 699.65 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-bromo-5-isocyano-2,6-dimethylindole;1-(benzenesulfonyl)-5-isocyano-2,6-dimethylindole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-bromo-5-isocyano-2,6-dimethylindole;1-(benzenesulfonyl)-5-isocyano-2,6-dimethylindole
PubChem CID158381377
Molecular FormulaC34H27BrN4O4S2
Molecular Weight699.65 g/mol
Exact Mass698.07
IUPAC Name1-(benzenesulfonyl)-3-bromo-5-isocyano-2,6-dimethylindole;1-(benzenesulfonyl)-5-isocyano-2,6-dimethylindole
SMILES[C-]#[N+]c1cc2c(Br)c(C)n(S(=O)(=O)c3ccccc3)c2cc1C.[C-]#[N+]c1cc2cc(C)n(S(=O)(=O)c3ccccc3)c2cc1C
InChIInChI=1S/C17H13BrN2O2S.C17H14N2O2S/c1-11-9-16-14(10-15(11)19-3)17(18)12(2)20(16)23(21,22)13-7-5-4-6-8-13;1-12-9-17-14(11-16(12)18-3)10-13(2)19(17)22(20,21)15-7-5-4-6-8-15/h4-10H,1-2H3;4-11H,1-2H3
InChIKeyGVVFTVGCMWWRRD-UHFFFAOYSA-N
XLogP8.85
TPSA86.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.65
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-(4-bromophenyl)sulfonyl-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine
CID 16222447
9-(benzenesulfonyl)-6-bromo-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine
CID 16222549
9-(2-bromophenyl)sulfonyl-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine
CID 71449795
1-(Benzenesulfonyl)-2-[1-(benzenesulfonyl)-3-methylindol-2-yl]-3-methylindole
CID 396901
9-(4-Methylphenyl)sulfonyl-2-phenylcarbazole
CID 73356831
11-(Benzenesulfonyl)-5-hexylindolo[3,2-b]carbazole
CID 25213604
5-Bromo-1-(4-methylphenyl)sulfonyl-2-phenylindole
CID 16745013
6-Bromo-1-[1-(1-fluorocarbazol-9-yl)naphthalen-2-yl]-9-(4-methylphenyl)sulfonylcarbazole
CID 172102601
6-Bromo-1-[2-(1-fluorocarbazol-9-yl)phenyl]-9-(4-methylphenyl)sulfonylcarbazole
CID 172102633
3-Bromo-1-[2-(1-fluorocarbazol-9-yl)phenyl]-9-(4-methylphenyl)sulfonylcarbazole
CID 172102652
Benzyl[3-bromo-1-(phenylsulfonyl)indol-2-ylmethyl]tolylamine
CID 5238463
4-[[1-(benzenesulfonyl)-3-[(E)-2-(4-bromophenyl)ethenyl]indol-2-yl]methylideneamino]-N,N-dimethylaniline
CID 11467372

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-bromo-5-isocyano-2,6-dimethylindole;1-(benzenesulfonyl)-5-isocyano-2,6-dimethylindole?
The IUPAC name of 1-(benzenesulfonyl)-3-bromo-5-isocyano-2,6-dimethylindole;1-(benzenesulfonyl)-5-isocyano-2,6-dimethylindole (CID 158381377) is 1-(benzenesulfonyl)-3-bromo-5-isocyano-2,6-dimethylindole;1-(benzenesulfonyl)-5-isocyano-2,6-dimethylindole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-bromo-5-isocyano-2,6-dimethylindole;1-(benzenesulfonyl)-5-isocyano-2,6-dimethylindole?
The canonical SMILES for 1-(benzenesulfonyl)-3-bromo-5-isocyano-2,6-dimethylindole;1-(benzenesulfonyl)-5-isocyano-2,6-dimethylindole is [C-]#[N+]c1cc2c(Br)c(C)n(S(=O)(=O)c3ccccc3)c2cc1C.[C-]#[N+]c1cc2cc(C)n(S(=O)(=O)c3ccccc3)c2cc1C.
What is the InChIKey of 1-(benzenesulfonyl)-3-bromo-5-isocyano-2,6-dimethylindole;1-(benzenesulfonyl)-5-isocyano-2,6-dimethylindole?
The InChIKey is GVVFTVGCMWWRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O2S.C17H14N2O2S/c1-11-9-16-14(10-15(11)19-3)17(18)12(2)20(16)23(21,22)13-7-5-4-6-8-13;1-12-9-17-14(11-16(12)18-3)10-13(2)19(17)22(20,21)15-7-5-4-6-8-15/h4-10H,1-2H3;4-11H,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-3-bromo-5-isocyano-2,6-dimethylindole;1-(benzenesulfonyl)-5-isocyano-2,6-dimethylindole?
1-(benzenesulfonyl)-3-bromo-5-isocyano-2,6-dimethylindole;1-(benzenesulfonyl)-5-isocyano-2,6-dimethylindole has a molecular weight of 699.65 g/mol, XLogP of 8.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-bromo-5-isocyano-2,6-dimethylindole;1-(benzenesulfonyl)-5-isocyano-2,6-dimethylindole is sourced from PubChem (CID 158381377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).