1-bromo-4-methoxybenzene;5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-isocyano-6-methyl-1,2-dihydroindol-2-ylium

C34H28BrN4O2+ — CID 159426556

IUPAC1-bromo-4-methoxybenzene;5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-isocyano-6-methyl-1,2-dihydroindol-2-ylium
SMILESCOc1ccc(Br)cc1.[C-]#[N+]c1cc2c(cc1C)N[C+]=C2.[C-]#[N+]c1cc2ccn(-c3ccc(OC)cc3)c2cc1C
InChIInChI=1S/C17H14N2O.C10H7N2.C7H7BrO/c1-12-10-17-13(11-16(12)18-2)8-9-19(17)14-4-6-15(20-3)7-5-14;1-7-5-10-8(3-4-12-10)6-9(7)11-2;1-9-7-4-2-6(8)3-5-7/h4-11H,1,3H3;3,5-6,12H,1H3;2-5H,1H3/q;+1;
InChIKeyLQKVAFGSFATYLU-UHFFFAOYSA-N
MW604.53 g/mol
LogP9.70
Rot. Bonds3

About 1-bromo-4-methoxybenzene;5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-isocyano-6-methyl-1,2-dihydroindol-2-ylium

1-bromo-4-methoxybenzene;5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-isocyano-6-methyl-1,2-dihydroindol-2-ylium (PubChem CID 159426556) has the molecular formula C34H28BrN4O2+ and a molecular weight of 604.53 g/mol. Its IUPAC name is 1-bromo-4-methoxybenzene;5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-isocyano-6-methyl-1,2-dihydroindol-2-ylium.

Molecular Properties

Compound Name1-bromo-4-methoxybenzene;5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-isocyano-6-methyl-1,2-dihydroindol-2-ylium
PubChem CID159426556
Molecular FormulaC34H28BrN4O2+
Molecular Weight604.53 g/mol
Exact Mass603.14
IUPAC Name1-bromo-4-methoxybenzene;5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-isocyano-6-methyl-1,2-dihydroindol-2-ylium
SMILESCOc1ccc(Br)cc1.[C-]#[N+]c1cc2c(cc1C)N[C+]=C2.[C-]#[N+]c1cc2ccn(-c3ccc(OC)cc3)c2cc1C
InChIInChI=1S/C17H14N2O.C10H7N2.C7H7BrO/c1-12-10-17-13(11-16(12)18-2)8-9-19(17)14-4-6-15(20-3)7-5-14;1-7-5-10-8(3-4-12-10)6-9(7)11-2;1-9-7-4-2-6(8)3-5-7/h4-11H,1,3H3;3,5-6,12H,1H3;2-5H,1H3/q;+1;
InChIKeyLQKVAFGSFATYLU-UHFFFAOYSA-N
XLogP9.70
TPSA44.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.53
LogP ≤ 59.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxyphenyl)-N-[(4-ethylphenyl)methyl]indol-5-amine
CID 71520876
3-[3-[4-[3-(5-bromo-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-5-methoxy-1H-indole
CID 72735021
3,3'-[(4-Methoxyphenyl) methylene]-bis-(5-bromo-1h-indole)
CID 3745174
3-[(3-bromo-4-methoxyphenyl)-(1H-indol-3-yl)methyl]-1H-indole
CID 72196381
3-[(3-bromo-4-fluorophenyl)-(5-methoxy-1H-indol-3-yl)methyl]-5-methoxy-1H-indole
CID 72196741
(NE)-N-[1-(4-bromophenyl)-2,2-bis(5-methoxy-1H-indol-3-yl)ethylidene]hydroxylamine
CID 132819966
5-methoxy-3-[(5-methoxy-1H-indol-3-yl)-(4-methylphenyl)methyl]-1H-indole
CID 44244224
3,3'-(4-Bromophenylmethanediyl)bis(5-methoxy-1H-indole)
CID 73348813
N-(4-methoxyphenyl)-1-methylindol-5-amine
CID 82537007
5-bromo-3-[(5-bromo-1H-indol-3-yl)-(5-bromo-2-methoxyphenyl)methyl]-1H-indole
CID 73349304
3-Bromo-1-[4-(4-fluorophenoxy)phenyl]-5-isocyanoindole
CID 123579711
6-bromo-1H-indole;6-[4-(trifluoromethoxy)phenyl]-1H-indole
CID 160380038

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methoxybenzene;5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-isocyano-6-methyl-1,2-dihydroindol-2-ylium?
The IUPAC name of 1-bromo-4-methoxybenzene;5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-isocyano-6-methyl-1,2-dihydroindol-2-ylium (CID 159426556) is 1-bromo-4-methoxybenzene;5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-isocyano-6-methyl-1,2-dihydroindol-2-ylium.
What is the SMILES notation for 1-bromo-4-methoxybenzene;5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-isocyano-6-methyl-1,2-dihydroindol-2-ylium?
The canonical SMILES for 1-bromo-4-methoxybenzene;5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-isocyano-6-methyl-1,2-dihydroindol-2-ylium is COc1ccc(Br)cc1.[C-]#[N+]c1cc2c(cc1C)N[C+]=C2.[C-]#[N+]c1cc2ccn(-c3ccc(OC)cc3)c2cc1C.
What is the InChIKey of 1-bromo-4-methoxybenzene;5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-isocyano-6-methyl-1,2-dihydroindol-2-ylium?
The InChIKey is LQKVAFGSFATYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O.C10H7N2.C7H7BrO/c1-12-10-17-13(11-16(12)18-2)8-9-19(17)14-4-6-15(20-3)7-5-14;1-7-5-10-8(3-4-12-10)6-9(7)11-2;1-9-7-4-2-6(8)3-5-7/h4-11H,1,3H3;3,5-6,12H,1H3;2-5H,1H3/q;+1;.
What are the key properties of 1-bromo-4-methoxybenzene;5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-isocyano-6-methyl-1,2-dihydroindol-2-ylium?
1-bromo-4-methoxybenzene;5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-isocyano-6-methyl-1,2-dihydroindol-2-ylium has a molecular weight of 604.53 g/mol, XLogP of 9.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methoxybenzene;5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-isocyano-6-methyl-1,2-dihydroindol-2-ylium is sourced from PubChem (CID 159426556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).