1-bromo-3-[(3-methyl-1H-indol-2-yl)methyl]indole

C18H15BrN2 — CID 164522915

IUPAC1-bromo-3-[(3-methyl-1H-indol-2-yl)methyl]indole
SMILESCc1c(Cc2cn(Br)c3ccccc23)[nH]c2ccccc12
InChIInChI=1S/C18H15BrN2/c1-12-14-6-2-4-8-16(14)20-17(12)10-13-11-21(19)18-9-5-3-7-15(13)18/h2-9,11,20H,10H2,1H3
InChIKeyWLWCAURHWLTEKS-UHFFFAOYSA-N
MW339.24 g/mol
LogP5.18
Rot. Bonds2

About 1-bromo-3-[(3-methyl-1H-indol-2-yl)methyl]indole

1-bromo-3-[(3-methyl-1H-indol-2-yl)methyl]indole (PubChem CID 164522915) has the molecular formula C18H15BrN2 and a molecular weight of 339.24 g/mol. Its IUPAC name is 1-bromo-3-[(3-methyl-1H-indol-2-yl)methyl]indole.

Molecular Properties

Compound Name1-bromo-3-[(3-methyl-1H-indol-2-yl)methyl]indole
PubChem CID164522915
Molecular FormulaC18H15BrN2
Molecular Weight339.24 g/mol
Exact Mass338.04
IUPAC Name1-bromo-3-[(3-methyl-1H-indol-2-yl)methyl]indole
SMILESCc1c(Cc2cn(Br)c3ccccc23)[nH]c2ccccc12
InChIInChI=1S/C18H15BrN2/c1-12-14-6-2-4-8-16(14)20-17(12)10-13-11-21(19)18-9-5-3-7-15(13)18/h2-9,11,20H,10H2,1H3
InChIKeyWLWCAURHWLTEKS-UHFFFAOYSA-N
XLogP5.18
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.24
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-1-(3-methyl-1H-indol-2-yl)methanamine
CID 119082195
1-bromo-3-(cyclopropylmethyl)indole
CID 175609297
2-methyl-1-(3-methyl-1H-indol-2-yl)propan-2-ol
CID 141350566
2-[(3-methyl-1H-indol-2-yl)methyl]isoindole-1,3-dione
CID 11623432
bromomethane;9H-carbazole
CID 67594562
9H-carbazole;9-methylcarbazole
CID 142567226
bis(9H-carbazole);propane
CID 90987002
9H-carbazole;9-ethylcarbazole
CID 159391034
bis(9H-carbazole);ethane
CID 145072085
9H-carbazole;ethane
CID 91098062
9H-carbazole
CID 66668984
butane;2,3-dimethyl-1H-indole
CID 143059445

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[(3-methyl-1H-indol-2-yl)methyl]indole?
The IUPAC name of 1-bromo-3-[(3-methyl-1H-indol-2-yl)methyl]indole (CID 164522915) is 1-bromo-3-[(3-methyl-1H-indol-2-yl)methyl]indole.
What is the SMILES notation for 1-bromo-3-[(3-methyl-1H-indol-2-yl)methyl]indole?
The canonical SMILES for 1-bromo-3-[(3-methyl-1H-indol-2-yl)methyl]indole is Cc1c(Cc2cn(Br)c3ccccc23)[nH]c2ccccc12.
What is the InChIKey of 1-bromo-3-[(3-methyl-1H-indol-2-yl)methyl]indole?
The InChIKey is WLWCAURHWLTEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2/c1-12-14-6-2-4-8-16(14)20-17(12)10-13-11-21(19)18-9-5-3-7-15(13)18/h2-9,11,20H,10H2,1H3.
What are the key properties of 1-bromo-3-[(3-methyl-1H-indol-2-yl)methyl]indole?
1-bromo-3-[(3-methyl-1H-indol-2-yl)methyl]indole has a molecular weight of 339.24 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[(3-methyl-1H-indol-2-yl)methyl]indole is sourced from PubChem (CID 164522915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).