3-bromo-5-isocyano-1-(4-methoxyphenyl)indole;5-isocyano-1-(4-methoxyphenyl)indole

C32H23BrN4O2 — CID 157107460

IUPAC3-bromo-5-isocyano-1-(4-methoxyphenyl)indole;5-isocyano-1-(4-methoxyphenyl)indole
SMILES[C-]#[N+]c1ccc2c(c1)c(Br)cn2-c1ccc(OC)cc1.[C-]#[N+]c1ccc2c(ccn2-c2ccc(OC)cc2)c1
InChIInChI=1S/C16H11BrN2O.C16H12N2O/c1-18-11-3-8-16-14(9-11)15(17)10-19(16)12-4-6-13(20-2)7-5-12;1-17-13-3-8-16-12(11-13)9-10-18(16)14-4-6-15(19-2)7-5-14/h3-10H,2H3;3-11H,2H3
InChIKeyAGLQMTVWSBTLTN-UHFFFAOYSA-N
MW575.47 g/mol
LogP9.14
Rot. Bonds4

About 3-bromo-5-isocyano-1-(4-methoxyphenyl)indole;5-isocyano-1-(4-methoxyphenyl)indole

3-bromo-5-isocyano-1-(4-methoxyphenyl)indole;5-isocyano-1-(4-methoxyphenyl)indole (PubChem CID 157107460) has the molecular formula C32H23BrN4O2 and a molecular weight of 575.47 g/mol. Its IUPAC name is 3-bromo-5-isocyano-1-(4-methoxyphenyl)indole;5-isocyano-1-(4-methoxyphenyl)indole.

Molecular Properties

Compound Name3-bromo-5-isocyano-1-(4-methoxyphenyl)indole;5-isocyano-1-(4-methoxyphenyl)indole
PubChem CID157107460
Molecular FormulaC32H23BrN4O2
Molecular Weight575.47 g/mol
Exact Mass574.10
IUPAC Name3-bromo-5-isocyano-1-(4-methoxyphenyl)indole;5-isocyano-1-(4-methoxyphenyl)indole
SMILES[C-]#[N+]c1ccc2c(c1)c(Br)cn2-c1ccc(OC)cc1.[C-]#[N+]c1ccc2c(ccn2-c2ccc(OC)cc2)c1
InChIInChI=1S/C16H11BrN2O.C16H12N2O/c1-18-11-3-8-16-14(9-11)15(17)10-19(16)12-4-6-13(20-2)7-5-12;1-17-13-3-8-16-12(11-13)9-10-18(16)14-4-6-15(19-2)7-5-14/h3-10H,2H3;3-11H,2H3
InChIKeyAGLQMTVWSBTLTN-UHFFFAOYSA-N
XLogP9.14
TPSA37.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.47
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxyphenyl)-N,1-dimethylindol-5-amine
CID 90671565
1-[Indol-1-yl-(3-methoxyphenyl)methyl]indole
CID 134133615
N-(4-methoxyphenyl)-1-(1-methylindol-3-yl)methanimine
CID 17747800
5-Methoxy-3-[(5-methoxy-1-methyl-indol-3-yl)methyl]-1-methyl-indole
CID 44441479
3,3'-(4-Bromophenylmethanediyl)bis(5-methoxy-1H-indole)
CID 73348813
N-(4-methoxyphenyl)-1-methylindol-5-amine
CID 82537007
1-Benzyl-6-[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-6-yl]indole
CID 56851768
1-[(2-Fluorophenyl)methyl]-6-[1-[(4-methoxyphenyl)methyl]indol-6-yl]indole
CID 56851798
1,1-Bis(3'-indolyl)-1-(p-anisyl)methane
CID 170794725
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
1-[1-(methoxymethyl)indol-3-yl]-N-(4-methoxyphenyl)methanimine
CID 176434386

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-isocyano-1-(4-methoxyphenyl)indole;5-isocyano-1-(4-methoxyphenyl)indole?
The IUPAC name of 3-bromo-5-isocyano-1-(4-methoxyphenyl)indole;5-isocyano-1-(4-methoxyphenyl)indole (CID 157107460) is 3-bromo-5-isocyano-1-(4-methoxyphenyl)indole;5-isocyano-1-(4-methoxyphenyl)indole.
What is the SMILES notation for 3-bromo-5-isocyano-1-(4-methoxyphenyl)indole;5-isocyano-1-(4-methoxyphenyl)indole?
The canonical SMILES for 3-bromo-5-isocyano-1-(4-methoxyphenyl)indole;5-isocyano-1-(4-methoxyphenyl)indole is [C-]#[N+]c1ccc2c(c1)c(Br)cn2-c1ccc(OC)cc1.[C-]#[N+]c1ccc2c(ccn2-c2ccc(OC)cc2)c1.
What is the InChIKey of 3-bromo-5-isocyano-1-(4-methoxyphenyl)indole;5-isocyano-1-(4-methoxyphenyl)indole?
The InChIKey is AGLQMTVWSBTLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O.C16H12N2O/c1-18-11-3-8-16-14(9-11)15(17)10-19(16)12-4-6-13(20-2)7-5-12;1-17-13-3-8-16-12(11-13)9-10-18(16)14-4-6-15(19-2)7-5-14/h3-10H,2H3;3-11H,2H3.
What are the key properties of 3-bromo-5-isocyano-1-(4-methoxyphenyl)indole;5-isocyano-1-(4-methoxyphenyl)indole?
3-bromo-5-isocyano-1-(4-methoxyphenyl)indole;5-isocyano-1-(4-methoxyphenyl)indole has a molecular weight of 575.47 g/mol, XLogP of 9.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-isocyano-1-(4-methoxyphenyl)indole;5-isocyano-1-(4-methoxyphenyl)indole is sourced from PubChem (CID 157107460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).