4-[4,6-dichloro-2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]butan-1-amine

C20H22Cl2N2O2 — CID 4641134

IUPAC4-[4,6-dichloro-2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]butan-1-amine
SMILESCOc1ccc(OC)c(-c2[nH]c3cc(Cl)cc(Cl)c3c2CCCCN)c1
InChIInChI=1S/C20H22Cl2N2O2/c1-25-13-6-7-18(26-2)15(11-13)20-14(5-3-4-8-23)19-16(22)9-12(21)10-17(19)24-20/h6-7,9-11,24H,3-5,8,23H2,1-2H3
InChIKeyCACIYGXERBBPGB-UHFFFAOYSA-N
MW393.31 g/mol
LogP5.44
Rot. Bonds7

About 4-[4,6-dichloro-2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]butan-1-amine

4-[4,6-dichloro-2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 4641134) has the molecular formula C20H22Cl2N2O2 and a molecular weight of 393.31 g/mol. Its IUPAC name is 4-[4,6-dichloro-2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[4,6-dichloro-2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]butan-1-amine
PubChem CID4641134
Molecular FormulaC20H22Cl2N2O2
Molecular Weight393.31 g/mol
Exact Mass392.11
IUPAC Name4-[4,6-dichloro-2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]butan-1-amine
SMILESCOc1ccc(OC)c(-c2[nH]c3cc(Cl)cc(Cl)c3c2CCCCN)c1
InChIInChI=1S/C20H22Cl2N2O2/c1-25-13-6-7-18(26-2)15(11-13)20-14(5-3-4-8-23)19-16(22)9-12(21)10-17(19)24-20/h6-7,9-11,24H,3-5,8,23H2,1-2H3
InChIKeyCACIYGXERBBPGB-UHFFFAOYSA-N
XLogP5.44
TPSA60.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.31
LogP ≤ 55.44
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

4-[4,6-dichloro-2-(8-methoxy-2-methylquinolin-5-yl)-1H-indol-3-yl]butan-1-amine
CID 3449865
4-[4,6-dichloro-2-(2,4-dimethylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5183042
4-[4,6-dichloro-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3919387
4-[7-bromo-2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3259628
4-[2-(5-chloro-2-methoxyphenyl)-5-phenoxy-1H-indol-3-yl]butan-1-amine
CID 3539638
4-[4,6-dichloro-2-(5-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 4537294
4-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 5243590
4-[7-chloro-2-(3-methoxynaphthalen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 5037572
4-[2-(5-bromo-2-methoxyphenyl)-5-chloro-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3561539
4-[2-(5-chloro-2-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 5217496
4-[2-(2,4-dimethoxyphenyl)-5-iodo-1H-indol-3-yl]butan-1-amine
CID 5031187
4-[5-chloro-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3892528

Frequently Asked Questions

What is the IUPAC name of 4-[4,6-dichloro-2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[4,6-dichloro-2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]butan-1-amine (CID 4641134) is 4-[4,6-dichloro-2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[4,6-dichloro-2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[4,6-dichloro-2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]butan-1-amine is COc1ccc(OC)c(-c2[nH]c3cc(Cl)cc(Cl)c3c2CCCCN)c1.
What is the InChIKey of 4-[4,6-dichloro-2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is CACIYGXERBBPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O2/c1-25-13-6-7-18(26-2)15(11-13)20-14(5-3-4-8-23)19-16(22)9-12(21)10-17(19)24-20/h6-7,9-11,24H,3-5,8,23H2,1-2H3.
What are the key properties of 4-[4,6-dichloro-2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]butan-1-amine?
4-[4,6-dichloro-2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 393.31 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,6-dichloro-2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 4641134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).