4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C52H62BBrN6O4 — CID 161162045

IUPAC4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCc1c(N)cccc1B1OC(C)(C)C(C)(C)O1.[C-]#[N+]c1cc2c(-c3cccc(N)c3C)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(Br)cn(C3CCC(O)CC3)c2cc1C
InChIInChI=1S/C23H25N3O.C16H17BrN2O.C13H20BNO2/c1-14-11-23-19(12-22(14)25-3)20(18-5-4-6-21(24)15(18)2)13-26(23)16-7-9-17(27)10-8-16;1-10-7-16-13(8-15(10)18-2)14(17)9-19(16)11-3-5-12(20)6-4-11;1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14/h4-6,11-13,16-17,27H,7-10,24H2,1-2H3;7-9,11-12,20H,3-6H2,1H3;6-8H,15H2,1-5H3
InChIKeyUQAVCLHUIUWVJQ-UHFFFAOYSA-N
MW925.82 g/mol
LogP12.15
Rot. Bonds4

About 4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 161162045) has the molecular formula C52H62BBrN6O4 and a molecular weight of 925.82 g/mol. Its IUPAC name is 4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID161162045
Molecular FormulaC52H62BBrN6O4
Molecular Weight925.82 g/mol
Exact Mass924.41
IUPAC Name4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCc1c(N)cccc1B1OC(C)(C)C(C)(C)O1.[C-]#[N+]c1cc2c(-c3cccc(N)c3C)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(Br)cn(C3CCC(O)CC3)c2cc1C
InChIInChI=1S/C23H25N3O.C16H17BrN2O.C13H20BNO2/c1-14-11-23-19(12-22(14)25-3)20(18-5-4-6-21(24)15(18)2)13-26(23)16-7-9-17(27)10-8-16;1-10-7-16-13(8-15(10)18-2)14(17)9-19(16)11-3-5-12(20)6-4-11;1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14/h4-6,11-13,16-17,27H,7-10,24H2,1-2H3;7-9,11-12,20H,3-6H2,1H3;6-8H,15H2,1-5H3
InChIKeyUQAVCLHUIUWVJQ-UHFFFAOYSA-N
XLogP12.15
TPSA129.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.82
LogP ≤ 512.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline with MolForge

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Related Compounds

CID 123791182
CID 123791182
1-benzhydryl-2-bromobenzene;4-(2-benzhydrylphenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 157123579
Tert-butyl 4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(3-bromo-5-isocyano-6-methylindol-1-yl)piperidine-1-carboxylate;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 157222475
5-bromo-3,3-dimethyl-2,4-dihydro-1H-quinoline;bis(3-(3,3-dimethyl-2,4-dihydro-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile);1-(4-hydroxycyclohexyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile
CID 157456939
3-(3-Amino-2-fluorophenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-bromo-2-fluoroaniline;1-(3-hydroxypropyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile
CID 157498549
4-[3-(3-Amino-2-methylphenyl)-5-isocyanoindol-1-yl]-2-methylbutan-2-ol;4-(3-bromo-5-isocyanoindol-1-yl)-2-methylbutan-2-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 157535538
Bis(4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);5-bromo-4-chloropyridin-3-amine;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol
CID 157559475
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
3-Bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole;3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-5-isocyanoaniline;3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 157739723
5-bromo-4-chloropyridin-3-amine;trans-(1R,3R)-3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;trans-(1R,3R)-3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol
CID 157777583
5-bromo-4-chloropyridin-3-amine;cis-(1S,3R)-3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;cis-(1S,3R)-3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol
CID 157777584
3-(3-Amino-2-methylphenyl)-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile;3-bromo-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile
CID 157813806

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 161162045) is 4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is Cc1c(N)cccc1B1OC(C)(C)C(C)(C)O1.[C-]#[N+]c1cc2c(-c3cccc(N)c3C)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(Br)cn(C3CCC(O)CC3)c2cc1C.
What is the InChIKey of 4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is UQAVCLHUIUWVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O.C16H17BrN2O.C13H20BNO2/c1-14-11-23-19(12-22(14)25-3)20(18-5-4-6-21(24)15(18)2)13-26(23)16-7-9-17(27)10-8-16;1-10-7-16-13(8-15(10)18-2)14(17)9-19(16)11-3-5-12(20)6-4-11;1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14/h4-6,11-13,16-17,27H,7-10,24H2,1-2H3;7-9,11-12,20H,3-6H2,1H3;6-8H,15H2,1-5H3.
What are the key properties of 4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 925.82 g/mol, XLogP of 12.15, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 161162045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).