3-bromo-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;3-(3-ethylphenyl)-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C59H63BBrN5O6 — CID 161059997

IUPAC3-bromo-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;3-(3-ethylphenyl)-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCNc1cccc(B2OC(C)(C)C(C)(C)O2)c1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(CC)c1)cn2Cc1ccc(OCCOC)cc1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2Cc1ccc(OCCOC)cc1
InChIInChI=1S/C27H26N2O2.C19H17BrN2O2.C13H20BNO2/c1-4-20-6-5-7-22(16-20)26-19-29(27-13-10-23(28-2)17-25(26)27)18-21-8-11-24(12-9-21)31-15-14-30-3;1-21-15-5-8-19-17(11-15)18(20)13-22(19)12-14-3-6-16(7-4-14)24-10-9-23-2;1-12(2)13(3,4)17-14(16-12)10-7-6-8-11(9-10)15-5/h5-13,16-17,19H,4,14-15,18H2,1,3H3;3-8,11,13H,9-10,12H2,2H3;6-9,15H,1-5H3
InChIKeyUDGQVULUSXCOOV-UHFFFAOYSA-N
MW1028.90 g/mol
LogP13.55
Rot. Bonds16

About 3-bromo-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;3-(3-ethylphenyl)-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

3-bromo-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;3-(3-ethylphenyl)-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 161059997) has the molecular formula C59H63BBrN5O6 and a molecular weight of 1028.90 g/mol. Its IUPAC name is 3-bromo-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;3-(3-ethylphenyl)-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name3-bromo-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;3-(3-ethylphenyl)-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID161059997
Molecular FormulaC59H63BBrN5O6
Molecular Weight1028.90 g/mol
Exact Mass1027.41
IUPAC Name3-bromo-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;3-(3-ethylphenyl)-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCNc1cccc(B2OC(C)(C)C(C)(C)O2)c1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(CC)c1)cn2Cc1ccc(OCCOC)cc1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2Cc1ccc(OCCOC)cc1
InChIInChI=1S/C27H26N2O2.C19H17BrN2O2.C13H20BNO2/c1-4-20-6-5-7-22(16-20)26-19-29(27-13-10-23(28-2)17-25(26)27)18-21-8-11-24(12-9-21)31-15-14-30-3;1-21-15-5-8-19-17(11-15)18(20)13-22(19)12-14-3-6-16(7-4-14)24-10-9-23-2;1-12(2)13(3,4)17-14(16-12)10-7-6-8-11(9-10)15-5/h5-13,16-17,19H,4,14-15,18H2,1,3H3;3-8,11,13H,9-10,12H2,2H3;6-9,15H,1-5H3
InChIKeyUDGQVULUSXCOOV-UHFFFAOYSA-N
XLogP13.55
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001028.90
LogP ≤ 513.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(Z)-2-[3-[(4-bromophenyl)-[5-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]-1-ethylindol-3-yl]methyl]-1-ethylindol-5-yl]-1-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 172446936
2-[4-[(E)-2-[3-[(4-bromophenyl)-[5-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]-1-ethylindol-3-yl]methyl]-1-ethylindol-5-yl]-1-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 172471615
3-[5-Isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indol-3-yl]aniline
CID 141649571
3-Bromo-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole
CID 141649735
N-[4-[3-[3-[9-[[2-(2-aminophenyl)phenyl]methyl]carbazol-3-yl]-5-bromophenyl]carbazol-9-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine;(3Z)-3-ethylidene-5-phenyl-1-benzofuran
CID 145133640
3-Bromo-5-isocyano-1-(4-methoxyphenyl)indole;5-isocyano-1-(4-methoxyphenyl)indole
CID 157107460
(3-Aminophenyl)boronic acid;3-bromo-5-isocyano-1-[(4-methoxyphenyl)methyl]indole;3-[5-isocyano-1-[(4-methoxyphenyl)methyl]indol-3-yl]aniline
CID 157117600
3-Bromo-5-isocyano-1-(4-methoxyphenyl)indole;5-isocyano-1-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 157308873
3-Bromo-5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-[5-isocyano-1-(4-methoxyphenyl)-6-methylindol-3-yl]-4-methylpyridin-3-amine;4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine
CID 157349546
3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;1-(bromomethyl)-4-(2-methoxyethoxy)benzene
CID 157420513
3-Bromo-5-isocyano-1-(4-methoxyphenyl)-6-methylindole;3-[5-isocyano-1-(4-methoxyphenyl)-6-methylindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 157564250
1-(bromomethyl)-4-(2-methoxyethoxy)benzene;5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-nitrophenyl)indole;5-isocyano-3-(3-nitrophenyl)-1H-indole
CID 157618620

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;3-(3-ethylphenyl)-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 3-bromo-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;3-(3-ethylphenyl)-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 161059997) is 3-bromo-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;3-(3-ethylphenyl)-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 3-bromo-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;3-(3-ethylphenyl)-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 3-bromo-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;3-(3-ethylphenyl)-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CNc1cccc(B2OC(C)(C)C(C)(C)O2)c1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(CC)c1)cn2Cc1ccc(OCCOC)cc1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2Cc1ccc(OCCOC)cc1.
What is the InChIKey of 3-bromo-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;3-(3-ethylphenyl)-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is UDGQVULUSXCOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2.C19H17BrN2O2.C13H20BNO2/c1-4-20-6-5-7-22(16-20)26-19-29(27-13-10-23(28-2)17-25(26)27)18-21-8-11-24(12-9-21)31-15-14-30-3;1-21-15-5-8-19-17(11-15)18(20)13-22(19)12-14-3-6-16(7-4-14)24-10-9-23-2;1-12(2)13(3,4)17-14(16-12)10-7-6-8-11(9-10)15-5/h5-13,16-17,19H,4,14-15,18H2,1,3H3;3-8,11,13H,9-10,12H2,2H3;6-9,15H,1-5H3.
What are the key properties of 3-bromo-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;3-(3-ethylphenyl)-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
3-bromo-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;3-(3-ethylphenyl)-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 1028.90 g/mol, XLogP of 13.55, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;3-(3-ethylphenyl)-5-isocyano-1-[[4-(2-methoxyethoxy)phenyl]methyl]indole;N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 161059997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).