2-bromo-N-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline

C21H18BrN3 — CID 4125263

IUPAC2-bromo-N-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
SMILESCc1[nH]c2ccccc2c1C(Nc1ccccc1Br)c1ccncc1
InChIInChI=1S/C21H18BrN3/c1-14-20(16-6-2-4-8-18(16)24-14)21(15-10-12-23-13-11-15)25-19-9-5-3-7-17(19)22/h2-13,21,24-25H,1H3
InChIKeyOQMJLNSBOKATQQ-UHFFFAOYSA-N
MW392.30 g/mol
LogP5.84
Rot. Bonds4

About 2-bromo-N-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline

2-bromo-N-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline (PubChem CID 4125263) has the molecular formula C21H18BrN3 and a molecular weight of 392.30 g/mol. Its IUPAC name is 2-bromo-N-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline.

Molecular Properties

Compound Name2-bromo-N-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
PubChem CID4125263
Molecular FormulaC21H18BrN3
Molecular Weight392.30 g/mol
Exact Mass391.07
IUPAC Name2-bromo-N-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
SMILESCc1[nH]c2ccccc2c1C(Nc1ccccc1Br)c1ccncc1
InChIInChI=1S/C21H18BrN3/c1-14-20(16-6-2-4-8-18(16)24-14)21(15-10-12-23-13-11-15)25-19-9-5-3-7-17(19)22/h2-13,21,24-25H,1H3
InChIKeyOQMJLNSBOKATQQ-UHFFFAOYSA-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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Related Compounds

2-bromo-N-[(R)-(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline
CID 1189558
N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
CID 1403996
3,5-dimethyl-N-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
CID 3631684
4-methyl-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]pyridin-2-amine
CID 1404025
4-methoxy-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
CID 1404002
2-methyl-3-[(R)-pyridin-4-yl(pyrrolidin-1-yl)methyl]-1H-indole
CID 830462
4-iodo-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline
CID 1184822
2-methyl-3-[(R)-(4-methylpiperazine-1,4-diium-1-yl)-pyridin-4-ylmethyl]-1H-indole
CID 7024265
N-[(S)-(4-fluorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine
CID 6927134
4-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]morpholine
CID 729468
N-[(R)-(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-2-amine
CID 1192851
N-[(S)-(3,4-dichlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine
CID 7024570

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline?
The IUPAC name of 2-bromo-N-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline (CID 4125263) is 2-bromo-N-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline.
What is the SMILES notation for 2-bromo-N-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline?
The canonical SMILES for 2-bromo-N-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline is Cc1[nH]c2ccccc2c1C(Nc1ccccc1Br)c1ccncc1.
What is the InChIKey of 2-bromo-N-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline?
The InChIKey is OQMJLNSBOKATQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3/c1-14-20(16-6-2-4-8-18(16)24-14)21(15-10-12-23-13-11-15)25-19-9-5-3-7-17(19)22/h2-13,21,24-25H,1H3.
What are the key properties of 2-bromo-N-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline?
2-bromo-N-[(2-methyl-1H-indol-3-yl)-pyridin-4-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-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline is sourced from PubChem (CID 4125263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).