3-bromo-5-isocyano-6-methyl-1H-indole;3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;(3-phenylmethoxycyclobutyl) 4-methylbenzenesulfonate

C49H46Br2N4O5S — CID 158656210

IUPAC3-bromo-5-isocyano-6-methyl-1H-indole;3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;(3-phenylmethoxycyclobutyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CC(OCc3ccccc3)C2)cc1.[C-]#[N+]c1cc2c(Br)c[nH]c2cc1C.[C-]#[N+]c1cc2c(Br)cn(C3CC(OCc4ccccc4)C3)c2cc1C
InChIInChI=1S/C21H19BrN2O.C18H20O4S.C10H7BrN2/c1-14-8-21-18(11-20(14)23-2)19(22)12-24(21)16-9-17(10-16)25-13-15-6-4-3-5-7-15;1-14-7-9-18(10-8-14)23(19,20)22-17-11-16(12-17)21-13-15-5-3-2-4-6-15;1-6-3-10-7(4-9(6)12-2)8(11)5-13-10/h3-8,11-12,16-17H,9-10,13H2,1H3;2-10,16-17H,11-13H2,1H3;3-5,13H,1H3
InChIKeyICEAJOAEWCWGES-UHFFFAOYSA-N
MW962.80 g/mol
LogP13.42
Rot. Bonds10

About 3-bromo-5-isocyano-6-methyl-1H-indole;3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;(3-phenylmethoxycyclobutyl) 4-methylbenzenesulfonate

3-bromo-5-isocyano-6-methyl-1H-indole;3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;(3-phenylmethoxycyclobutyl) 4-methylbenzenesulfonate (PubChem CID 158656210) has the molecular formula C49H46Br2N4O5S and a molecular weight of 962.80 g/mol. Its IUPAC name is 3-bromo-5-isocyano-6-methyl-1H-indole;3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;(3-phenylmethoxycyclobutyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-bromo-5-isocyano-6-methyl-1H-indole;3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;(3-phenylmethoxycyclobutyl) 4-methylbenzenesulfonate
PubChem CID158656210
Molecular FormulaC49H46Br2N4O5S
Molecular Weight962.80 g/mol
Exact Mass960.16
IUPAC Name3-bromo-5-isocyano-6-methyl-1H-indole;3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;(3-phenylmethoxycyclobutyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CC(OCc3ccccc3)C2)cc1.[C-]#[N+]c1cc2c(Br)c[nH]c2cc1C.[C-]#[N+]c1cc2c(Br)cn(C3CC(OCc4ccccc4)C3)c2cc1C
InChIInChI=1S/C21H19BrN2O.C18H20O4S.C10H7BrN2/c1-14-8-21-18(11-20(14)23-2)19(22)12-24(21)16-9-17(10-16)25-13-15-6-4-3-5-7-15;1-14-7-9-18(10-8-14)23(19,20)22-17-11-16(12-17)21-13-15-5-3-2-4-6-15;1-6-3-10-7(4-9(6)12-2)8(11)5-13-10/h3-8,11-12,16-17H,9-10,13H2,1H3;2-10,16-17H,11-13H2,1H3;3-5,13H,1H3
InChIKeyICEAJOAEWCWGES-UHFFFAOYSA-N
XLogP13.42
TPSA91.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.80
LogP ≤ 513.42
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'}

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Related Compounds

3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyanoindole;3-bromo-5-isocyano-1H-indole;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate
CID 157351948
3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole;3-bromo-5-isocyano-6-methyl-1H-indole;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate
CID 157377948
3-(3-Bromo-5-isocyano-6-methylindol-1-yl)cyclobutan-1-ol;3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole
CID 158130155
3-bromo-5-isocyano-6-methyl-1H-indole;[(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexyl]oxy-tert-butyl-dimethylsilane;[(1S,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexyl]oxy-tert-butyl-dimethylsilane;[3-[tert-butyl(dimethyl)silyl]oxycyclohexyl] 4-methylbenzenesulfonate
CID 158302525
3-Bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;3-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 158591253
3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-(oxan-4-yl)indole;oxan-4-yl 4-methylbenzenesulfonate
CID 159804982
3-bromo-5-isocyano-6-methyl-1H-indole;tert-butyl 4-(3-bromo-5-isocyano-6-methylindol-1-yl)piperidine-1-carboxylate;tert-butyl 4-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 160952670

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-isocyano-6-methyl-1H-indole;3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;(3-phenylmethoxycyclobutyl) 4-methylbenzenesulfonate?
The IUPAC name of 3-bromo-5-isocyano-6-methyl-1H-indole;3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;(3-phenylmethoxycyclobutyl) 4-methylbenzenesulfonate (CID 158656210) is 3-bromo-5-isocyano-6-methyl-1H-indole;3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;(3-phenylmethoxycyclobutyl) 4-methylbenzenesulfonate.
What is the SMILES notation for 3-bromo-5-isocyano-6-methyl-1H-indole;3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;(3-phenylmethoxycyclobutyl) 4-methylbenzenesulfonate?
The canonical SMILES for 3-bromo-5-isocyano-6-methyl-1H-indole;3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;(3-phenylmethoxycyclobutyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CC(OCc3ccccc3)C2)cc1.[C-]#[N+]c1cc2c(Br)c[nH]c2cc1C.[C-]#[N+]c1cc2c(Br)cn(C3CC(OCc4ccccc4)C3)c2cc1C.
What is the InChIKey of 3-bromo-5-isocyano-6-methyl-1H-indole;3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;(3-phenylmethoxycyclobutyl) 4-methylbenzenesulfonate?
The InChIKey is ICEAJOAEWCWGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O.C18H20O4S.C10H7BrN2/c1-14-8-21-18(11-20(14)23-2)19(22)12-24(21)16-9-17(10-16)25-13-15-6-4-3-5-7-15;1-14-7-9-18(10-8-14)23(19,20)22-17-11-16(12-17)21-13-15-5-3-2-4-6-15;1-6-3-10-7(4-9(6)12-2)8(11)5-13-10/h3-8,11-12,16-17H,9-10,13H2,1H3;2-10,16-17H,11-13H2,1H3;3-5,13H,1H3.
What are the key properties of 3-bromo-5-isocyano-6-methyl-1H-indole;3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;(3-phenylmethoxycyclobutyl) 4-methylbenzenesulfonate?
3-bromo-5-isocyano-6-methyl-1H-indole;3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;(3-phenylmethoxycyclobutyl) 4-methylbenzenesulfonate has a molecular weight of 962.80 g/mol, XLogP of 13.42, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-isocyano-6-methyl-1H-indole;3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;(3-phenylmethoxycyclobutyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 158656210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).