2-[2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylamino]ethylamino]ethanol;dihydrochloride

C21H27Cl4N3O — CID 17159682

IUPAC2-[2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylamino]ethylamino]ethanol;dihydrochloride
SMILESCc1c(CNCCNCCO)c2ccccc2n1Cc1ccc(Cl)cc1Cl.Cl.Cl
InChIInChI=1S/C21H25Cl2N3O.2ClH/c1-15-19(13-25-9-8-24-10-11-27)18-4-2-3-5-21(18)26(15)14-16-6-7-17(22)12-20(16)23;;/h2-7,12,24-25,27H,8-11,13-14H2,1H3;2*1H
InChIKeyNTGGEEIAWJEFJQ-UHFFFAOYSA-N
MW479.28 g/mol
LogP4.82
Rot. Bonds9

About 2-[2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylamino]ethylamino]ethanol;dihydrochloride

2-[2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylamino]ethylamino]ethanol;dihydrochloride (PubChem CID 17159682) has the molecular formula C21H27Cl4N3O and a molecular weight of 479.28 g/mol. Its IUPAC name is 2-[2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylamino]ethylamino]ethanol;dihydrochloride.

Molecular Properties

Compound Name2-[2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylamino]ethylamino]ethanol;dihydrochloride
PubChem CID17159682
Molecular FormulaC21H27Cl4N3O
Molecular Weight479.28 g/mol
Exact Mass477.09
IUPAC Name2-[2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylamino]ethylamino]ethanol;dihydrochloride
SMILESCc1c(CNCCNCCO)c2ccccc2n1Cc1ccc(Cl)cc1Cl.Cl.Cl
InChIInChI=1S/C21H25Cl2N3O.2ClH/c1-15-19(13-25-9-8-24-10-11-27)18-4-2-3-5-21(18)26(15)14-16-6-7-17(22)12-20(16)23;;/h2-7,12,24-25,27H,8-11,13-14H2,1H3;2*1H
InChIKeyNTGGEEIAWJEFJQ-UHFFFAOYSA-N
XLogP4.82
TPSA49.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.28
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylamino]ethylamino]ethanol;dihydrochloride?
The IUPAC name of 2-[2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylamino]ethylamino]ethanol;dihydrochloride (CID 17159682) is 2-[2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylamino]ethylamino]ethanol;dihydrochloride.
What is the SMILES notation for 2-[2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylamino]ethylamino]ethanol;dihydrochloride?
The canonical SMILES for 2-[2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylamino]ethylamino]ethanol;dihydrochloride is Cc1c(CNCCNCCO)c2ccccc2n1Cc1ccc(Cl)cc1Cl.Cl.Cl.
What is the InChIKey of 2-[2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylamino]ethylamino]ethanol;dihydrochloride?
The InChIKey is NTGGEEIAWJEFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O.2ClH/c1-15-19(13-25-9-8-24-10-11-27)18-4-2-3-5-21(18)26(15)14-16-6-7-17(22)12-20(16)23;;/h2-7,12,24-25,27H,8-11,13-14H2,1H3;2*1H.
What are the key properties of 2-[2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylamino]ethylamino]ethanol;dihydrochloride?
2-[2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylamino]ethylamino]ethanol;dihydrochloride has a molecular weight of 479.28 g/mol, XLogP of 4.82, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylamino]ethylamino]ethanol;dihydrochloride is sourced from PubChem (CID 17159682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).