4-bromo-2-chloro-1-methoxybenzene;1-(3-chloro-4-methoxyphenyl)-5-isocyanoindole;5-isocyano-1H-indole

C32H23BrCl2N4O2 — CID 158816719

IUPAC4-bromo-2-chloro-1-methoxybenzene;1-(3-chloro-4-methoxyphenyl)-5-isocyanoindole;5-isocyano-1H-indole
SMILESCOc1ccc(Br)cc1Cl.[C-]#[N+]c1ccc2[nH]ccc2c1.[C-]#[N+]c1ccc2c(ccn2-c2ccc(OC)c(Cl)c2)c1
InChIInChI=1S/C16H11ClN2O.C9H6N2.C7H6BrClO/c1-18-12-3-5-15-11(9-12)7-8-19(15)13-4-6-16(20-2)14(17)10-13;1-10-8-2-3-9-7(6-8)4-5-11-9;1-10-7-3-2-5(8)4-6(7)9/h3-10H,2H3;2-6,11H;2-4H,1H3
InChIKeyIVJBCILPJNSBEK-UHFFFAOYSA-N
MW646.37 g/mol
LogP10.67
Rot. Bonds3

About 4-bromo-2-chloro-1-methoxybenzene;1-(3-chloro-4-methoxyphenyl)-5-isocyanoindole;5-isocyano-1H-indole

4-bromo-2-chloro-1-methoxybenzene;1-(3-chloro-4-methoxyphenyl)-5-isocyanoindole;5-isocyano-1H-indole (PubChem CID 158816719) has the molecular formula C32H23BrCl2N4O2 and a molecular weight of 646.37 g/mol. Its IUPAC name is 4-bromo-2-chloro-1-methoxybenzene;1-(3-chloro-4-methoxyphenyl)-5-isocyanoindole;5-isocyano-1H-indole.

Molecular Properties

Compound Name4-bromo-2-chloro-1-methoxybenzene;1-(3-chloro-4-methoxyphenyl)-5-isocyanoindole;5-isocyano-1H-indole
PubChem CID158816719
Molecular FormulaC32H23BrCl2N4O2
Molecular Weight646.37 g/mol
Exact Mass644.04
IUPAC Name4-bromo-2-chloro-1-methoxybenzene;1-(3-chloro-4-methoxyphenyl)-5-isocyanoindole;5-isocyano-1H-indole
SMILESCOc1ccc(Br)cc1Cl.[C-]#[N+]c1ccc2[nH]ccc2c1.[C-]#[N+]c1ccc2c(ccn2-c2ccc(OC)c(Cl)c2)c1
InChIInChI=1S/C16H11ClN2O.C9H6N2.C7H6BrClO/c1-18-12-3-5-15-11(9-12)7-8-19(15)13-4-6-16(20-2)14(17)10-13;1-10-8-2-3-9-7(6-8)4-5-11-9;1-10-7-3-2-5(8)4-6(7)9/h3-10H,2H3;2-6,11H;2-4H,1H3
InChIKeyIVJBCILPJNSBEK-UHFFFAOYSA-N
XLogP10.67
TPSA47.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.37
LogP ≤ 510.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(3-Chloro-4-methoxyphenyl)-5-isocyanoindol-3-yl]-2-methylaniline
CID 141649590
3-Bromo-1-(3-chloro-4-methoxyphenyl)-5-isocyanoindole
CID 141649603
3-Bromo-5-isocyano-1-(4-methoxyphenyl)indole;5-isocyano-1-(4-methoxyphenyl)indole
CID 157107460
3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[(2-methoxyphenyl)methyl]indole;1-(chloromethyl)-2-methoxybenzene
CID 157264701
3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[(3-methoxyphenyl)methyl]indole;1-(chloromethyl)-3-methoxybenzene
CID 157507220
1-bromo-4-(2-methoxyethoxy)benzene;5-isocyano-1H-indole;5-isocyano-1-[4-(2-methoxyethoxy)phenyl]indole
CID 157756320
1-Bromo-4-methoxybenzene;5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-isocyano-6-methyl-1,2-dihydroindol-2-ylium
CID 159426556
3-Bromo-1-(3-chloro-4-methoxyphenyl)-5-isocyanoindole;3-[1-(3-chloro-4-methoxyphenyl)-5-isocyanoindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 160036765
1-bromo-4-methoxybenzene;5-isocyano-1H-indole;5-isocyano-1-(4-methoxyphenyl)indole
CID 160311883
3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[(4-methoxyphenyl)methyl]indole;1-(bromomethyl)-4-methoxybenzene
CID 160707765
3-Bromo-5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-isocyano-1-(4-methoxyphenyl)-6-methylindole
CID 160952632
3-Bromo-1-(3-chloro-4-methoxyphenyl)-5-isocyanoindole;1-(3-chloro-4-methoxyphenyl)-5-isocyanoindole
CID 161506088

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-1-methoxybenzene;1-(3-chloro-4-methoxyphenyl)-5-isocyanoindole;5-isocyano-1H-indole?
The IUPAC name of 4-bromo-2-chloro-1-methoxybenzene;1-(3-chloro-4-methoxyphenyl)-5-isocyanoindole;5-isocyano-1H-indole (CID 158816719) is 4-bromo-2-chloro-1-methoxybenzene;1-(3-chloro-4-methoxyphenyl)-5-isocyanoindole;5-isocyano-1H-indole.
What is the SMILES notation for 4-bromo-2-chloro-1-methoxybenzene;1-(3-chloro-4-methoxyphenyl)-5-isocyanoindole;5-isocyano-1H-indole?
The canonical SMILES for 4-bromo-2-chloro-1-methoxybenzene;1-(3-chloro-4-methoxyphenyl)-5-isocyanoindole;5-isocyano-1H-indole is COc1ccc(Br)cc1Cl.[C-]#[N+]c1ccc2[nH]ccc2c1.[C-]#[N+]c1ccc2c(ccn2-c2ccc(OC)c(Cl)c2)c1.
What is the InChIKey of 4-bromo-2-chloro-1-methoxybenzene;1-(3-chloro-4-methoxyphenyl)-5-isocyanoindole;5-isocyano-1H-indole?
The InChIKey is IVJBCILPJNSBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O.C9H6N2.C7H6BrClO/c1-18-12-3-5-15-11(9-12)7-8-19(15)13-4-6-16(20-2)14(17)10-13;1-10-8-2-3-9-7(6-8)4-5-11-9;1-10-7-3-2-5(8)4-6(7)9/h3-10H,2H3;2-6,11H;2-4H,1H3.
What are the key properties of 4-bromo-2-chloro-1-methoxybenzene;1-(3-chloro-4-methoxyphenyl)-5-isocyanoindole;5-isocyano-1H-indole?
4-bromo-2-chloro-1-methoxybenzene;1-(3-chloro-4-methoxyphenyl)-5-isocyanoindole;5-isocyano-1H-indole has a molecular weight of 646.37 g/mol, XLogP of 10.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-1-methoxybenzene;1-(3-chloro-4-methoxyphenyl)-5-isocyanoindole;5-isocyano-1H-indole is sourced from PubChem (CID 158816719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).