5-bromo-2-[(7-ethylindol-1-yl)methyl]aniline

C17H17BrN2 — CID 114380529

IUPAC5-bromo-2-[(7-ethylindol-1-yl)methyl]aniline
SMILESCCc1cccc2ccn(Cc3ccc(Br)cc3N)c12
InChIInChI=1S/C17H17BrN2/c1-2-12-4-3-5-13-8-9-20(17(12)13)11-14-6-7-15(18)10-16(14)19/h3-10H,2,11,19H2,1H3
InChIKeyPSXPUMJPCBBGQO-UHFFFAOYSA-N
MW329.24 g/mol
LogP4.60
Rot. Bonds3

About 5-bromo-2-[(7-ethylindol-1-yl)methyl]aniline

5-bromo-2-[(7-ethylindol-1-yl)methyl]aniline (PubChem CID 114380529) has the molecular formula C17H17BrN2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 5-bromo-2-[(7-ethylindol-1-yl)methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[(7-ethylindol-1-yl)methyl]aniline
PubChem CID114380529
Molecular FormulaC17H17BrN2
Molecular Weight329.24 g/mol
Exact Mass328.06
IUPAC Name5-bromo-2-[(7-ethylindol-1-yl)methyl]aniline
SMILESCCc1cccc2ccn(Cc3ccc(Br)cc3N)c12
InChIInChI=1S/C17H17BrN2/c1-2-12-4-3-5-13-8-9-20(17(12)13)11-14-6-7-15(18)10-16(14)19/h3-10H,2,11,19H2,1H3
InChIKeyPSXPUMJPCBBGQO-UHFFFAOYSA-N
XLogP4.60
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-bromophenyl)methyl]-7-ethylindole
CID 116618984
4-chloro-3-[(7-ethylindol-1-yl)methyl]aniline
CID 43169098
1-[2-(3-bromophenoxy)ethyl]-7-ethylindole
CID 116618781
1-[(3-chloro-2-fluorophenyl)methyl]-7-ethylindole
CID 102861491
5-bromo-2-[(5-fluoroindol-1-yl)methyl]aniline
CID 114380593
4-[(7-ethylindol-1-yl)methyl]-5-methylfuran-2-carboxylic acid
CID 62273625
1-[(3-chloro-4-pyridinyl)methyl]-7-ethylindole
CID 116618712
7-ethyl-1-prop-2-ynylindole
CID 116618856
1-(2,2-difluoroethyl)-7-ethylindole
CID 116618758
2-(7-ethylindol-1-yl)acetic acid
CID 28602716
2-[1-[(2-bromophenyl)methyl]indol-7-yl]ethanamine
CID 102917143
7-ethyl-1-[(6-methoxy-2-pyridinyl)methyl]indole
CID 116618872

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(7-ethylindol-1-yl)methyl]aniline?
The IUPAC name of 5-bromo-2-[(7-ethylindol-1-yl)methyl]aniline (CID 114380529) is 5-bromo-2-[(7-ethylindol-1-yl)methyl]aniline.
What is the SMILES notation for 5-bromo-2-[(7-ethylindol-1-yl)methyl]aniline?
The canonical SMILES for 5-bromo-2-[(7-ethylindol-1-yl)methyl]aniline is CCc1cccc2ccn(Cc3ccc(Br)cc3N)c12.
What is the InChIKey of 5-bromo-2-[(7-ethylindol-1-yl)methyl]aniline?
The InChIKey is PSXPUMJPCBBGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2/c1-2-12-4-3-5-13-8-9-20(17(12)13)11-14-6-7-15(18)10-16(14)19/h3-10H,2,11,19H2,1H3.
What are the key properties of 5-bromo-2-[(7-ethylindol-1-yl)methyl]aniline?
5-bromo-2-[(7-ethylindol-1-yl)methyl]aniline has a molecular weight of 329.24 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(7-ethylindol-1-yl)methyl]aniline is sourced from PubChem (CID 114380529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).