6-bromo-3-iodo-1-propylindole;tert-butyl N-[6-[4-(6-bromo-1-propylindazol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate;tert-butyl N-[6-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]hexyl]-N-methylcarbamate

C63H87BBr2F2IN5O8 — CID 158978411

IUPAC6-bromo-3-iodo-1-propylindole;tert-butyl N-[6-[4-(6-bromo-1-propylindazol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate;tert-butyl N-[6-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]hexyl]-N-methylcarbamate
SMILESCCCn1cc(I)c2ccc(Br)cc21.CCCn1nc(-c2ccc(OCCCCCCN(C)C(=O)OC(C)(C)C)cc2F)c2ccc(Br)cc21.CN(CCCCCCOc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H37BrFN3O3.C24H39BFNO5.C11H11BrIN/c1-6-15-33-25-18-20(29)11-13-23(25)26(31-33)22-14-12-21(19-24(22)30)35-17-10-8-7-9-16-32(5)27(34)36-28(2,3)4;1-22(2,3)30-21(28)27(8)15-11-9-10-12-16-29-18-13-14-19(20(26)17-18)25-31-23(4,5)24(6,7)32-25;1-2-5-14-7-10(13)9-4-3-8(12)6-11(9)14/h11-14,18-19H,6-10,15-17H2,1-5H3;13-14,17H,9-12,15-16H2,1-8H3;3-4,6-7H,2,5H2,1H3
InChIKeyJORKAARKZLIESV-UHFFFAOYSA-N
MW1377.94 g/mol
LogP17.17
Rot. Bonds22

About 6-bromo-3-iodo-1-propylindole;tert-butyl N-[6-[4-(6-bromo-1-propylindazol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate;tert-butyl N-[6-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]hexyl]-N-methylcarbamate

6-bromo-3-iodo-1-propylindole;tert-butyl N-[6-[4-(6-bromo-1-propylindazol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate;tert-butyl N-[6-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]hexyl]-N-methylcarbamate (PubChem CID 158978411) has the molecular formula C63H87BBr2F2IN5O8 and a molecular weight of 1377.94 g/mol. Its IUPAC name is 6-bromo-3-iodo-1-propylindole;tert-butyl N-[6-[4-(6-bromo-1-propylindazol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate;tert-butyl N-[6-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]hexyl]-N-methylcarbamate.

Molecular Properties

Compound Name6-bromo-3-iodo-1-propylindole;tert-butyl N-[6-[4-(6-bromo-1-propylindazol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate;tert-butyl N-[6-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]hexyl]-N-methylcarbamate
PubChem CID158978411
Molecular FormulaC63H87BBr2F2IN5O8
Molecular Weight1377.94 g/mol
Exact Mass1375.40
IUPAC Name6-bromo-3-iodo-1-propylindole;tert-butyl N-[6-[4-(6-bromo-1-propylindazol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate;tert-butyl N-[6-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]hexyl]-N-methylcarbamate
SMILESCCCn1cc(I)c2ccc(Br)cc21.CCCn1nc(-c2ccc(OCCCCCCN(C)C(=O)OC(C)(C)C)cc2F)c2ccc(Br)cc21.CN(CCCCCCOc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H37BrFN3O3.C24H39BFNO5.C11H11BrIN/c1-6-15-33-25-18-20(29)11-13-23(25)26(31-33)22-14-12-21(19-24(22)30)35-17-10-8-7-9-16-32(5)27(34)36-28(2,3)4;1-22(2,3)30-21(28)27(8)15-11-9-10-12-16-29-18-13-14-19(20(26)17-18)25-31-23(4,5)24(6,7)32-25;1-2-5-14-7-10(13)9-4-3-8(12)6-11(9)14/h11-14,18-19H,6-10,15-17H2,1-5H3;13-14,17H,9-12,15-16H2,1-8H3;3-4,6-7H,2,5H2,1H3
InChIKeyJORKAARKZLIESV-UHFFFAOYSA-N
XLogP17.17
TPSA118.75 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001377.94
LogP ≤ 517.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 6-bromo-3-iodo-1-propylindole;tert-butyl N-[6-[4-(6-bromo-1-propylindazol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate;tert-butyl N-[6-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]hexyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-iodo-1-propylindole;tert-butyl N-[6-[4-(6-bromo-1-propylindazol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate;tert-butyl N-[6-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]hexyl]-N-methylcarbamate?
The IUPAC name of 6-bromo-3-iodo-1-propylindole;tert-butyl N-[6-[4-(6-bromo-1-propylindazol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate;tert-butyl N-[6-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]hexyl]-N-methylcarbamate (CID 158978411) is 6-bromo-3-iodo-1-propylindole;tert-butyl N-[6-[4-(6-bromo-1-propylindazol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate;tert-butyl N-[6-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]hexyl]-N-methylcarbamate.
What is the SMILES notation for 6-bromo-3-iodo-1-propylindole;tert-butyl N-[6-[4-(6-bromo-1-propylindazol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate;tert-butyl N-[6-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]hexyl]-N-methylcarbamate?
The canonical SMILES for 6-bromo-3-iodo-1-propylindole;tert-butyl N-[6-[4-(6-bromo-1-propylindazol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate;tert-butyl N-[6-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]hexyl]-N-methylcarbamate is CCCn1cc(I)c2ccc(Br)cc21.CCCn1nc(-c2ccc(OCCCCCCN(C)C(=O)OC(C)(C)C)cc2F)c2ccc(Br)cc21.CN(CCCCCCOc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1)C(=O)OC(C)(C)C.
What is the InChIKey of 6-bromo-3-iodo-1-propylindole;tert-butyl N-[6-[4-(6-bromo-1-propylindazol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate;tert-butyl N-[6-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]hexyl]-N-methylcarbamate?
The InChIKey is JORKAARKZLIESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37BrFN3O3.C24H39BFNO5.C11H11BrIN/c1-6-15-33-25-18-20(29)11-13-23(25)26(31-33)22-14-12-21(19-24(22)30)35-17-10-8-7-9-16-32(5)27(34)36-28(2,3)4;1-22(2,3)30-21(28)27(8)15-11-9-10-12-16-29-18-13-14-19(20(26)17-18)25-31-23(4,5)24(6,7)32-25;1-2-5-14-7-10(13)9-4-3-8(12)6-11(9)14/h11-14,18-19H,6-10,15-17H2,1-5H3;13-14,17H,9-12,15-16H2,1-8H3;3-4,6-7H,2,5H2,1H3.
What are the key properties of 6-bromo-3-iodo-1-propylindole;tert-butyl N-[6-[4-(6-bromo-1-propylindazol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate;tert-butyl N-[6-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]hexyl]-N-methylcarbamate?
6-bromo-3-iodo-1-propylindole;tert-butyl N-[6-[4-(6-bromo-1-propylindazol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate;tert-butyl N-[6-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]hexyl]-N-methylcarbamate has a molecular weight of 1377.94 g/mol, XLogP of 17.17, 22 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-iodo-1-propylindole;tert-butyl N-[6-[4-(6-bromo-1-propylindazol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate;tert-butyl N-[6-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]hexyl]-N-methylcarbamate is sourced from PubChem (CID 158978411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).