N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine

C21H25BrN2O2 — CID 66535530

IUPACN-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine
SMILESCOc1cc(CNCCc2c[nH]c3ccccc23)c(Br)cc1OC(C)C
InChIInChI=1S/C21H25BrN2O2/c1-14(2)26-21-11-18(22)16(10-20(21)25-3)12-23-9-8-15-13-24-19-7-5-4-6-17(15)19/h4-7,10-11,13-14,23-24H,8-9,12H2,1-3H3
InChIKeyVUOANDLABSJANA-UHFFFAOYSA-N
MW417.35 g/mol
LogP5.06
Rot. Bonds8

About N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine

N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine (PubChem CID 66535530) has the molecular formula C21H25BrN2O2 and a molecular weight of 417.35 g/mol. Its IUPAC name is N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine
PubChem CID66535530
Molecular FormulaC21H25BrN2O2
Molecular Weight417.35 g/mol
Exact Mass416.11
IUPAC NameN-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine
SMILESCOc1cc(CNCCc2c[nH]c3ccccc23)c(Br)cc1OC(C)C
InChIInChI=1S/C21H25BrN2O2/c1-14(2)26-21-11-18(22)16(10-20(21)25-3)12-23-9-8-15-13-24-19-7-5-4-6-17(15)19/h4-7,10-11,13-14,23-24H,8-9,12H2,1-3H3
InChIKeyVUOANDLABSJANA-UHFFFAOYSA-N
XLogP5.06
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.35
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-indol-3-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
CID 2248968
N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 66535631
N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]heptan-1-amine
CID 66535665
N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine
CID 119106557
2-(2-bromo-4-methoxy-5-propan-2-yloxyphenyl)-N-methylethanamine
CID 117486828
2-(1H-indol-3-yl)-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]ethanamine;hydrochloride
CID 17333202
2-(1H-indol-3-yl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17294634
N-[(2,5-dimethoxyphenyl)methyl]-3-(1H-indol-3-yl)propan-1-amine
CID 119125508
N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine
CID 66536552
N-[(2-ethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 6458900
N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine
CID 66536052
3-[2-(1H-indol-3-yl)ethylamino]-N-(2-propan-2-yloxyphenyl)propanamide
CID 109027564

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine?
The IUPAC name of N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine (CID 66535530) is N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine.
What is the SMILES notation for N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine?
The canonical SMILES for N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine is COc1cc(CNCCc2c[nH]c3ccccc23)c(Br)cc1OC(C)C.
What is the InChIKey of N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine?
The InChIKey is VUOANDLABSJANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O2/c1-14(2)26-21-11-18(22)16(10-20(21)25-3)12-23-9-8-15-13-24-19-7-5-4-6-17(15)19/h4-7,10-11,13-14,23-24H,8-9,12H2,1-3H3.
What are the key properties of N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine?
N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine has a molecular weight of 417.35 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine is sourced from PubChem (CID 66535530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).