(3-aminophenyl)boronic acid;3-bromo-5-isocyano-1-[(3-methoxyphenyl)methyl]indole;3-[5-isocyano-1-[(3-methoxyphenyl)methyl]indol-3-yl]aniline

C46H40BBrN6O4 — CID 158853862

IUPAC(3-aminophenyl)boronic acid;3-bromo-5-isocyano-1-[(3-methoxyphenyl)methyl]indole;3-[5-isocyano-1-[(3-methoxyphenyl)methyl]indol-3-yl]aniline
SMILESNc1cccc(B(O)O)c1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1)cn2Cc1cccc(OC)c1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2Cc1cccc(OC)c1
InChIInChI=1S/C23H19N3O.C17H13BrN2O.C6H8BNO2/c1-25-19-9-10-23-21(13-19)22(17-6-4-7-18(24)12-17)15-26(23)14-16-5-3-8-20(11-16)27-2;1-19-13-6-7-17-15(9-13)16(18)11-20(17)10-12-4-3-5-14(8-12)21-2;8-6-3-1-2-5(4-6)7(9)10/h3-13,15H,14,24H2,2H3;3-9,11H,10H2,2H3;1-4,9-10H,8H2
InChIKeyIZUHEIATZKOLKM-UHFFFAOYSA-N
MW831.58 g/mol
LogP9.46
Rot. Bonds8

About (3-aminophenyl)boronic acid;3-bromo-5-isocyano-1-[(3-methoxyphenyl)methyl]indole;3-[5-isocyano-1-[(3-methoxyphenyl)methyl]indol-3-yl]aniline

(3-aminophenyl)boronic acid;3-bromo-5-isocyano-1-[(3-methoxyphenyl)methyl]indole;3-[5-isocyano-1-[(3-methoxyphenyl)methyl]indol-3-yl]aniline (PubChem CID 158853862) has the molecular formula C46H40BBrN6O4 and a molecular weight of 831.58 g/mol. Its IUPAC name is (3-aminophenyl)boronic acid;3-bromo-5-isocyano-1-[(3-methoxyphenyl)methyl]indole;3-[5-isocyano-1-[(3-methoxyphenyl)methyl]indol-3-yl]aniline.

Molecular Properties

Compound Name(3-aminophenyl)boronic acid;3-bromo-5-isocyano-1-[(3-methoxyphenyl)methyl]indole;3-[5-isocyano-1-[(3-methoxyphenyl)methyl]indol-3-yl]aniline
PubChem CID158853862
Molecular FormulaC46H40BBrN6O4
Molecular Weight831.58 g/mol
Exact Mass830.24
IUPAC Name(3-aminophenyl)boronic acid;3-bromo-5-isocyano-1-[(3-methoxyphenyl)methyl]indole;3-[5-isocyano-1-[(3-methoxyphenyl)methyl]indol-3-yl]aniline
SMILESNc1cccc(B(O)O)c1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1)cn2Cc1cccc(OC)c1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2Cc1cccc(OC)c1
InChIInChI=1S/C23H19N3O.C17H13BrN2O.C6H8BNO2/c1-25-19-9-10-23-21(13-19)22(17-6-4-7-18(24)12-17)15-26(23)14-16-5-3-8-20(11-16)27-2;1-19-13-6-7-17-15(9-13)16(18)11-20(17)10-12-4-3-5-14(8-12)21-2;8-6-3-1-2-5(4-6)7(9)10/h3-13,15H,14,24H2,2H3;3-9,11H,10H2,2H3;1-4,9-10H,8H2
InChIKeyIZUHEIATZKOLKM-UHFFFAOYSA-N
XLogP9.46
TPSA129.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.58
LogP ≤ 59.46
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'}

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Related Compounds

3,3'-(4-Bromophenylmethanediyl)bis(5-methoxy-1H-indole)
CID 73348813
5-Bromo-3-[[5-bromo-1-[(4-methoxyphenyl)methyl]indol-3-yl]-(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]indole
CID 73346254
1-Benzyl-6-bromoindole;1-benzyl-6-[4-(trifluoromethoxy)phenyl]indole
CID 160501638
N-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]indol-5-yl]prop-2-enamide;N-[1-[(3-methoxyphenyl)methyl]indol-5-yl]prop-2-enamide;N-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]prop-2-enamide
CID 175373706
5-bromo-3-[(R)-1H-indol-3-yl-(3-methoxyphenyl)methyl]-1-methylindole
CID 134948863
1-Benzyl-6-[1-[(3-phenoxyphenyl)methyl]indol-6-yl]indole
CID 56851728
1-(4-bromo-3-methylphenyl)-3-[3-[2-(dimethylamino)ethyl]-1-methylindol-5-yl]urea;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-3-(4-phenoxyphenyl)urea
CID 67654384
2-(3-Bromo-1-methylindol-5-yl)-6-methoxyisoindol-1-ol
CID 91247290
9-[3-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]propyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine
CID 118857156
9-[12-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]dodecyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine
CID 118857160
9-[6-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]hexyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine
CID 118857167
9,9'-[1,2-Phenylenebis(methylene)]bis[N3,N3,N6,N6-tetrakis(4-methoxyphenyl)-9H-carbazole-3,6-diamine]
CID 122381839

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)boronic acid;3-bromo-5-isocyano-1-[(3-methoxyphenyl)methyl]indole;3-[5-isocyano-1-[(3-methoxyphenyl)methyl]indol-3-yl]aniline?
The IUPAC name of (3-aminophenyl)boronic acid;3-bromo-5-isocyano-1-[(3-methoxyphenyl)methyl]indole;3-[5-isocyano-1-[(3-methoxyphenyl)methyl]indol-3-yl]aniline (CID 158853862) is (3-aminophenyl)boronic acid;3-bromo-5-isocyano-1-[(3-methoxyphenyl)methyl]indole;3-[5-isocyano-1-[(3-methoxyphenyl)methyl]indol-3-yl]aniline.
What is the SMILES notation for (3-aminophenyl)boronic acid;3-bromo-5-isocyano-1-[(3-methoxyphenyl)methyl]indole;3-[5-isocyano-1-[(3-methoxyphenyl)methyl]indol-3-yl]aniline?
The canonical SMILES for (3-aminophenyl)boronic acid;3-bromo-5-isocyano-1-[(3-methoxyphenyl)methyl]indole;3-[5-isocyano-1-[(3-methoxyphenyl)methyl]indol-3-yl]aniline is Nc1cccc(B(O)O)c1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1)cn2Cc1cccc(OC)c1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2Cc1cccc(OC)c1.
What is the InChIKey of (3-aminophenyl)boronic acid;3-bromo-5-isocyano-1-[(3-methoxyphenyl)methyl]indole;3-[5-isocyano-1-[(3-methoxyphenyl)methyl]indol-3-yl]aniline?
The InChIKey is IZUHEIATZKOLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O.C17H13BrN2O.C6H8BNO2/c1-25-19-9-10-23-21(13-19)22(17-6-4-7-18(24)12-17)15-26(23)14-16-5-3-8-20(11-16)27-2;1-19-13-6-7-17-15(9-13)16(18)11-20(17)10-12-4-3-5-14(8-12)21-2;8-6-3-1-2-5(4-6)7(9)10/h3-13,15H,14,24H2,2H3;3-9,11H,10H2,2H3;1-4,9-10H,8H2.
What are the key properties of (3-aminophenyl)boronic acid;3-bromo-5-isocyano-1-[(3-methoxyphenyl)methyl]indole;3-[5-isocyano-1-[(3-methoxyphenyl)methyl]indol-3-yl]aniline?
(3-aminophenyl)boronic acid;3-bromo-5-isocyano-1-[(3-methoxyphenyl)methyl]indole;3-[5-isocyano-1-[(3-methoxyphenyl)methyl]indol-3-yl]aniline has a molecular weight of 831.58 g/mol, XLogP of 9.46, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)boronic acid;3-bromo-5-isocyano-1-[(3-methoxyphenyl)methyl]indole;3-[5-isocyano-1-[(3-methoxyphenyl)methyl]indol-3-yl]aniline is sourced from PubChem (CID 158853862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).