N-[(4-bromothiophen-2-yl)methyl]-2-(4,6-dichloroindol-1-yl)ethanamine

C15H13BrCl2N2S — CID 103428067

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-(4,6-dichloroindol-1-yl)ethanamine
SMILESClc1cc(Cl)c2ccn(CCNCc3cc(Br)cs3)c2c1
InChIInChI=1S/C15H13BrCl2N2S/c16-10-5-12(21-9-10)8-19-2-4-20-3-1-13-14(18)6-11(17)7-15(13)20/h1,3,5-7,9,19H,2,4,8H2
InChIKeyPUQRYASEIMVXCW-UHFFFAOYSA-N
MW404.16 g/mol
LogP5.56
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)methyl]-2-(4,6-dichloroindol-1-yl)ethanamine

N-[(4-bromothiophen-2-yl)methyl]-2-(4,6-dichloroindol-1-yl)ethanamine (PubChem CID 103428067) has the molecular formula C15H13BrCl2N2S and a molecular weight of 404.16 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-(4,6-dichloroindol-1-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-(4,6-dichloroindol-1-yl)ethanamine
PubChem CID103428067
Molecular FormulaC15H13BrCl2N2S
Molecular Weight404.16 g/mol
Exact Mass401.94
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-(4,6-dichloroindol-1-yl)ethanamine
SMILESClc1cc(Cl)c2ccn(CCNCc3cc(Br)cs3)c2c1
InChIInChI=1S/C15H13BrCl2N2S/c16-10-5-12(21-9-10)8-19-2-4-20-3-1-13-14(18)6-11(17)7-15(13)20/h1,3,5-7,9,19H,2,4,8H2
InChIKeyPUQRYASEIMVXCW-UHFFFAOYSA-N
XLogP5.56
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.16
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,6-dichloro-1-(2-methylsulfonylethyl)indole
CID 103428479
N-[(4-bromothiophen-2-yl)methyl]-2-(2,6-dichlorophenoxy)ethanamine
CID 63517673
4,6-dichloro-1-(2-methylsulfanylethyl)indole
CID 103428339
3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]thieno[2,3-d]pyrimidin-4-one
CID 62562447
2-(6-chloroindol-1-yl)-N-(thiophen-2-ylmethyl)ethanamine
CID 62562363
2-(5-bromofuran-2-yl)-N-[(4-bromothiophen-2-yl)methyl]ethanamine
CID 115732892
5-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one
CID 104735465
4,6-dichloro-1-pent-3-ynylindole
CID 103428441
5-(4,6-dichloroindol-1-yl)pentanenitrile
CID 103428162
4,6-dichloro-1-[(5-methylfuran-2-yl)methyl]indole
CID 103428232
N-[(4-bromothiophen-2-yl)methyl]-1-(2-chloro-4-fluorophenyl)methanamine
CID 60975561
N-[2-(4,6-dichloroindol-1-yl)ethyl]-1-(oxolan-2-yl)ethanamine
CID 103428056

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(4,6-dichloroindol-1-yl)ethanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(4,6-dichloroindol-1-yl)ethanamine (CID 103428067) is N-[(4-bromothiophen-2-yl)methyl]-2-(4,6-dichloroindol-1-yl)ethanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-(4,6-dichloroindol-1-yl)ethanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-(4,6-dichloroindol-1-yl)ethanamine is Clc1cc(Cl)c2ccn(CCNCc3cc(Br)cs3)c2c1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-(4,6-dichloroindol-1-yl)ethanamine?
The InChIKey is PUQRYASEIMVXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrCl2N2S/c16-10-5-12(21-9-10)8-19-2-4-20-3-1-13-14(18)6-11(17)7-15(13)20/h1,3,5-7,9,19H,2,4,8H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-(4,6-dichloroindol-1-yl)ethanamine?
N-[(4-bromothiophen-2-yl)methyl]-2-(4,6-dichloroindol-1-yl)ethanamine has a molecular weight of 404.16 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-(4,6-dichloroindol-1-yl)ethanamine is sourced from PubChem (CID 103428067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).