2-bromo-N-[(R)-(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline

C21H18BrN3 — CID 1189558

IUPAC2-bromo-N-[(R)-(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline
SMILESCc1[nH]c2ccccc2c1[C@H](Nc1ccccc1Br)c1cccnc1
InChIInChI=1S/C21H18BrN3/c1-14-20(16-8-2-4-10-18(16)24-14)21(15-7-6-12-23-13-15)25-19-11-5-3-9-17(19)22/h2-13,21,24-25H,1H3/t21-/m1/s1
InChIKeyQOAZTZJDOKVJEH-OAQYLSRUSA-N
MW392.30 g/mol
LogP5.84
Rot. Bonds4

About 2-bromo-N-[(R)-(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline

2-bromo-N-[(R)-(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline (PubChem CID 1189558) has the molecular formula C21H18BrN3 and a molecular weight of 392.30 g/mol. Its IUPAC name is 2-bromo-N-[(R)-(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline.

Molecular Properties

Compound Name2-bromo-N-[(R)-(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline
PubChem CID1189558
Molecular FormulaC21H18BrN3
Molecular Weight392.30 g/mol
Exact Mass391.07
IUPAC Name2-bromo-N-[(R)-(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline
SMILESCc1[nH]c2ccccc2c1[C@H](Nc1ccccc1Br)c1cccnc1
InChIInChI=1S/C21H18BrN3/c1-14-20(16-8-2-4-10-18(16)24-14)21(15-7-6-12-23-13-15)25-19-11-5-3-9-17(19)22/h2-13,21,24-25H,1H3/t21-/m1/s1
InChIKeyQOAZTZJDOKVJEH-OAQYLSRUSA-N
XLogP5.84
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.30
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(R)-(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline?
The IUPAC name of 2-bromo-N-[(R)-(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline (CID 1189558) is 2-bromo-N-[(R)-(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline.
What is the SMILES notation for 2-bromo-N-[(R)-(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline?
The canonical SMILES for 2-bromo-N-[(R)-(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline is Cc1[nH]c2ccccc2c1[C@H](Nc1ccccc1Br)c1cccnc1.
What is the InChIKey of 2-bromo-N-[(R)-(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline?
The InChIKey is QOAZTZJDOKVJEH-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H18BrN3/c1-14-20(16-8-2-4-10-18(16)24-14)21(15-7-6-12-23-13-15)25-19-11-5-3-9-17(19)22/h2-13,21,24-25H,1H3/t21-/m1/s1.
What are the key properties of 2-bromo-N-[(R)-(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline?
2-bromo-N-[(R)-(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline has a molecular weight of 392.30 g/mol, XLogP of 5.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(R)-(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline is sourced from PubChem (CID 1189558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).