3-[(3-bromo-2-methylindol-1-yl)methyl]-4-chloroaniline

C16H14BrClN2 — CID 63415098

IUPAC3-[(3-bromo-2-methylindol-1-yl)methyl]-4-chloroaniline
SMILESCc1c(Br)c2ccccc2n1Cc1cc(N)ccc1Cl
InChIInChI=1S/C16H14BrClN2/c1-10-16(17)13-4-2-3-5-15(13)20(10)9-11-8-12(19)6-7-14(11)18/h2-8H,9,19H2,1H3
InChIKeyDRHSKNXGBCWEDK-UHFFFAOYSA-N
MW349.66 g/mol
LogP5.00
Rot. Bonds2

About 3-[(3-bromo-2-methylindol-1-yl)methyl]-4-chloroaniline

3-[(3-bromo-2-methylindol-1-yl)methyl]-4-chloroaniline (PubChem CID 63415098) has the molecular formula C16H14BrClN2 and a molecular weight of 349.66 g/mol. Its IUPAC name is 3-[(3-bromo-2-methylindol-1-yl)methyl]-4-chloroaniline.

Molecular Properties

Compound Name3-[(3-bromo-2-methylindol-1-yl)methyl]-4-chloroaniline
PubChem CID63415098
Molecular FormulaC16H14BrClN2
Molecular Weight349.66 g/mol
Exact Mass348.00
IUPAC Name3-[(3-bromo-2-methylindol-1-yl)methyl]-4-chloroaniline
SMILESCc1c(Br)c2ccccc2n1Cc1cc(N)ccc1Cl
InChIInChI=1S/C16H14BrClN2/c1-10-16(17)13-4-2-3-5-15(13)20(10)9-11-8-12(19)6-7-14(11)18/h2-8H,9,19H2,1H3
InChIKeyDRHSKNXGBCWEDK-UHFFFAOYSA-N
XLogP5.00
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.66
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2-methylindol-1-yl)methyl]-4-chloroaniline?
The IUPAC name of 3-[(3-bromo-2-methylindol-1-yl)methyl]-4-chloroaniline (CID 63415098) is 3-[(3-bromo-2-methylindol-1-yl)methyl]-4-chloroaniline.
What is the SMILES notation for 3-[(3-bromo-2-methylindol-1-yl)methyl]-4-chloroaniline?
The canonical SMILES for 3-[(3-bromo-2-methylindol-1-yl)methyl]-4-chloroaniline is Cc1c(Br)c2ccccc2n1Cc1cc(N)ccc1Cl.
What is the InChIKey of 3-[(3-bromo-2-methylindol-1-yl)methyl]-4-chloroaniline?
The InChIKey is DRHSKNXGBCWEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2/c1-10-16(17)13-4-2-3-5-15(13)20(10)9-11-8-12(19)6-7-14(11)18/h2-8H,9,19H2,1H3.
What are the key properties of 3-[(3-bromo-2-methylindol-1-yl)methyl]-4-chloroaniline?
3-[(3-bromo-2-methylindol-1-yl)methyl]-4-chloroaniline has a molecular weight of 349.66 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2-methylindol-1-yl)methyl]-4-chloroaniline is sourced from PubChem (CID 63415098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).