1,2-bis(bromomethyl)-4-methoxybenzene;5-(5-methoxy-1,3-dihydroisoindol-2-yl)-1-methylindole;1-methylindol-5-amine

C36H38Br2N4O2 — CID 159581680

IUPAC1,2-bis(bromomethyl)-4-methoxybenzene;5-(5-methoxy-1,3-dihydroisoindol-2-yl)-1-methylindole;1-methylindol-5-amine
SMILESCOc1ccc(CBr)c(CBr)c1.COc1ccc2c(c1)CN(c1ccc3c(ccn3C)c1)C2.Cn1ccc2cc(N)ccc21
InChIInChI=1S/C18H18N2O.C9H10Br2O.C9H10N2/c1-19-8-7-13-9-16(4-6-18(13)19)20-11-14-3-5-17(21-2)10-15(14)12-20;1-12-9-3-2-7(5-10)8(4-9)6-11;1-11-5-4-7-6-8(10)2-3-9(7)11/h3-10H,11-12H2,1-2H3;2-4H,5-6H2,1H3;2-6H,10H2,1H3
InChIKeyMJCCFVLTWNBVIU-UHFFFAOYSA-N
MW718.53 g/mol
LogP8.95
Rot. Bonds5

About 1,2-bis(bromomethyl)-4-methoxybenzene;5-(5-methoxy-1,3-dihydroisoindol-2-yl)-1-methylindole;1-methylindol-5-amine

1,2-bis(bromomethyl)-4-methoxybenzene;5-(5-methoxy-1,3-dihydroisoindol-2-yl)-1-methylindole;1-methylindol-5-amine (PubChem CID 159581680) has the molecular formula C36H38Br2N4O2 and a molecular weight of 718.53 g/mol. Its IUPAC name is 1,2-bis(bromomethyl)-4-methoxybenzene;5-(5-methoxy-1,3-dihydroisoindol-2-yl)-1-methylindole;1-methylindol-5-amine.

Molecular Properties

Compound Name1,2-bis(bromomethyl)-4-methoxybenzene;5-(5-methoxy-1,3-dihydroisoindol-2-yl)-1-methylindole;1-methylindol-5-amine
PubChem CID159581680
Molecular FormulaC36H38Br2N4O2
Molecular Weight718.53 g/mol
Exact Mass716.14
IUPAC Name1,2-bis(bromomethyl)-4-methoxybenzene;5-(5-methoxy-1,3-dihydroisoindol-2-yl)-1-methylindole;1-methylindol-5-amine
SMILESCOc1ccc(CBr)c(CBr)c1.COc1ccc2c(c1)CN(c1ccc3c(ccn3C)c1)C2.Cn1ccc2cc(N)ccc21
InChIInChI=1S/C18H18N2O.C9H10Br2O.C9H10N2/c1-19-8-7-13-9-16(4-6-18(13)19)20-11-14-3-5-17(21-2)10-15(14)12-20;1-12-9-3-2-7(5-10)8(4-9)6-11;1-11-5-4-7-6-8(10)2-3-9(7)11/h3-10H,11-12H2,1-2H3;2-4H,5-6H2,1H3;2-6H,10H2,1H3
InChIKeyMJCCFVLTWNBVIU-UHFFFAOYSA-N
XLogP8.95
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.53
LogP ≤ 58.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk_indol_A(1)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

10-methoxy-2-[10-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)decyl]-7H-pyrido[4,3-c]carbazol-2-ium dibromide
CID 21122955
1-[(2-Fluorophenyl)methyl]-6-[1-[(4-methoxyphenyl)methyl]indol-6-yl]indole
CID 56851798
1-[(3-Fluorophenyl)methyl]-6-[1-[(4-methoxyphenyl)methyl]indol-6-yl]indole
CID 56851799
1-[(4-Fluorophenyl)methyl]-6-[1-[(4-methoxyphenyl)methyl]indol-6-yl]indole
CID 56851802
5-[5-[Bromo(difluoro)methoxy]-1,3-dihydroisoindol-2-yl]-1-methylindole
CID 91399090
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-Methoxy-3-[(5-methoxy-1-methylindol-3-yl)-(4-methoxyphenyl)methyl]-1-methylindole
CID 135028995
1-Ethyl-3-[(1-ethyl-5-methoxyindol-3-yl)-(4-methoxyphenyl)methyl]-5-methoxyindole
CID 135028996
(E)-5-Methoxy-1-Methylindole-3-carboxyaldehyde oxime
CID 139058089
3-[[5-[[3-[Bis(1-methylindol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole
CID 139225228
9-Benzyl-1-(1-benzyl-5-methoxyindol-3-yl)-3-iodo-6-methoxy-2,4-diphenylcarbazole
CID 168346021
5-(difluoromethoxy)-3-methylidene-2-(1-methylindol-5-yl)-1H-isoindole
CID 162562838

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(bromomethyl)-4-methoxybenzene;5-(5-methoxy-1,3-dihydroisoindol-2-yl)-1-methylindole;1-methylindol-5-amine?
The IUPAC name of 1,2-bis(bromomethyl)-4-methoxybenzene;5-(5-methoxy-1,3-dihydroisoindol-2-yl)-1-methylindole;1-methylindol-5-amine (CID 159581680) is 1,2-bis(bromomethyl)-4-methoxybenzene;5-(5-methoxy-1,3-dihydroisoindol-2-yl)-1-methylindole;1-methylindol-5-amine.
What is the SMILES notation for 1,2-bis(bromomethyl)-4-methoxybenzene;5-(5-methoxy-1,3-dihydroisoindol-2-yl)-1-methylindole;1-methylindol-5-amine?
The canonical SMILES for 1,2-bis(bromomethyl)-4-methoxybenzene;5-(5-methoxy-1,3-dihydroisoindol-2-yl)-1-methylindole;1-methylindol-5-amine is COc1ccc(CBr)c(CBr)c1.COc1ccc2c(c1)CN(c1ccc3c(ccn3C)c1)C2.Cn1ccc2cc(N)ccc21.
What is the InChIKey of 1,2-bis(bromomethyl)-4-methoxybenzene;5-(5-methoxy-1,3-dihydroisoindol-2-yl)-1-methylindole;1-methylindol-5-amine?
The InChIKey is MJCCFVLTWNBVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O.C9H10Br2O.C9H10N2/c1-19-8-7-13-9-16(4-6-18(13)19)20-11-14-3-5-17(21-2)10-15(14)12-20;1-12-9-3-2-7(5-10)8(4-9)6-11;1-11-5-4-7-6-8(10)2-3-9(7)11/h3-10H,11-12H2,1-2H3;2-4H,5-6H2,1H3;2-6H,10H2,1H3.
What are the key properties of 1,2-bis(bromomethyl)-4-methoxybenzene;5-(5-methoxy-1,3-dihydroisoindol-2-yl)-1-methylindole;1-methylindol-5-amine?
1,2-bis(bromomethyl)-4-methoxybenzene;5-(5-methoxy-1,3-dihydroisoindol-2-yl)-1-methylindole;1-methylindol-5-amine has a molecular weight of 718.53 g/mol, XLogP of 8.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(bromomethyl)-4-methoxybenzene;5-(5-methoxy-1,3-dihydroisoindol-2-yl)-1-methylindole;1-methylindol-5-amine is sourced from PubChem (CID 159581680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).