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

C47H56Br2N6O7S — CID 160952670

IUPAC3-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
SMILESCc1ccc(S(=O)(=O)OC2CCN(C(=O)OC(C)(C)C)CC2)cc1.[C-]#[N+]c1cc2c(Br)c[nH]c2cc1C.[C-]#[N+]c1cc2c(Br)cn(C3CCN(C(=O)OC(C)(C)C)CC3)c2cc1C
InChIInChI=1S/C20H24BrN3O2.C17H25NO5S.C10H7BrN2/c1-13-10-18-15(11-17(13)22-5)16(21)12-24(18)14-6-8-23(9-7-14)19(25)26-20(2,3)4;1-13-5-7-15(8-6-13)24(20,21)23-14-9-11-18(12-10-14)16(19)22-17(2,3)4;1-6-3-10-7(4-9(6)12-2)8(11)5-13-10/h10-12,14H,6-9H2,1-4H3;5-8,14H,9-12H2,1-4H3;3-5,13H,1H3
InChIKeySVYVHYQGTIWCKZ-UHFFFAOYSA-N
MW1008.87 g/mol
LogP12.72
Rot. Bonds4

About 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

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 (PubChem CID 160952670) has the molecular formula C47H56Br2N6O7S and a molecular weight of 1008.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID160952670
Molecular FormulaC47H56Br2N6O7S
Molecular Weight1008.87 g/mol
Exact Mass1006.23
IUPAC Name3-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
SMILESCc1ccc(S(=O)(=O)OC2CCN(C(=O)OC(C)(C)C)CC2)cc1.[C-]#[N+]c1cc2c(Br)c[nH]c2cc1C.[C-]#[N+]c1cc2c(Br)cn(C3CCN(C(=O)OC(C)(C)C)CC3)c2cc1C
InChIInChI=1S/C20H24BrN3O2.C17H25NO5S.C10H7BrN2/c1-13-10-18-15(11-17(13)22-5)16(21)12-24(18)14-6-8-23(9-7-14)19(25)26-20(2,3)4;1-13-5-7-15(8-6-13)24(20,21)23-14-9-11-18(12-10-14)16(19)22-17(2,3)4;1-6-3-10-7(4-9(6)12-2)8(11)5-13-10/h10-12,14H,6-9H2,1-4H3;5-8,14H,9-12H2,1-4H3;3-5,13H,1H3
InChIKeySVYVHYQGTIWCKZ-UHFFFAOYSA-N
XLogP12.72
TPSA131.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001008.87
LogP ≤ 512.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-isocyano-6-methylindole;3-bromo-5-isocyano-6-methyl-1H-indole;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate
CID 157377948
3-bromo-5-isocyano-6-methyl-1H-indole;3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;(3-phenylmethoxycyclobutyl) 4-methylbenzenesulfonate
CID 158656210
3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-(oxan-4-yl)indole;oxan-4-yl 4-methylbenzenesulfonate
CID 159804982
4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidine-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 159972459
5-[1-(4-aminocyclohexyl)-5-isocyano-6-methylindol-3-yl]-4-chloropyridin-3-amine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] 4-methylbenzenesulfonate
CID 160287350
4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]piperidine-1-carboxylate;methyl 4-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 161131596
tert-butyl N-[2-(1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(1-propan-2-ylindol-3-yl)ethyl]carbamate;bis(carbon dioxide);propan-2-yl 4-methylbenzenesulfonate
CID 162053075

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)OC2CCN(C(=O)OC(C)(C)C)CC2)cc1.[C-]#[N+]c1cc2c(Br)c[nH]c2cc1C.[C-]#[N+]c1cc2c(Br)cn(C3CCN(C(=O)OC(C)(C)C)CC3)c2cc1C.
What is the InChIKey of 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?
The InChIKey is SVYVHYQGTIWCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O2.C17H25NO5S.C10H7BrN2/c1-13-10-18-15(11-17(13)22-5)16(21)12-24(18)14-6-8-23(9-7-14)19(25)26-20(2,3)4;1-13-5-7-15(8-6-13)24(20,21)23-14-9-11-18(12-10-14)16(19)22-17(2,3)4;1-6-3-10-7(4-9(6)12-2)8(11)5-13-10/h10-12,14H,6-9H2,1-4H3;5-8,14H,9-12H2,1-4H3;3-5,13H,1H3.
What are the key properties of 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?
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 has a molecular weight of 1008.87 g/mol, XLogP of 12.72, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160952670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).