1-[3-amino-1-[(2,4-dichlorophenyl)methyl]indol-2-yl]hexan-1-one

C21H22Cl2N2O — CID 67881336

IUPAC1-[3-amino-1-[(2,4-dichlorophenyl)methyl]indol-2-yl]hexan-1-one
SMILESCCCCCC(=O)c1c(N)c2ccccc2n1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H22Cl2N2O/c1-2-3-4-9-19(26)21-20(24)16-7-5-6-8-18(16)25(21)13-14-10-11-15(22)12-17(14)23/h5-8,10-12H,2-4,9,13,24H2,1H3
InChIKeyKDEFBOFKGXSPBG-UHFFFAOYSA-N
MW389.33 g/mol
LogP6.34
Rot. Bonds7

About 1-[3-amino-1-[(2,4-dichlorophenyl)methyl]indol-2-yl]hexan-1-one

1-[3-amino-1-[(2,4-dichlorophenyl)methyl]indol-2-yl]hexan-1-one (PubChem CID 67881336) has the molecular formula C21H22Cl2N2O and a molecular weight of 389.33 g/mol. Its IUPAC name is 1-[3-amino-1-[(2,4-dichlorophenyl)methyl]indol-2-yl]hexan-1-one.

Molecular Properties

Compound Name1-[3-amino-1-[(2,4-dichlorophenyl)methyl]indol-2-yl]hexan-1-one
PubChem CID67881336
Molecular FormulaC21H22Cl2N2O
Molecular Weight389.33 g/mol
Exact Mass388.11
IUPAC Name1-[3-amino-1-[(2,4-dichlorophenyl)methyl]indol-2-yl]hexan-1-one
SMILESCCCCCC(=O)c1c(N)c2ccccc2n1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H22Cl2N2O/c1-2-3-4-9-19(26)21-20(24)16-7-5-6-8-18(16)25(21)13-14-10-11-15(22)12-17(14)23/h5-8,10-12H,2-4,9,13,24H2,1H3
InChIKeyKDEFBOFKGXSPBG-UHFFFAOYSA-N
XLogP6.34
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.33
LogP ≤ 56.34
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

1-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]nonan-1-one;hydrobromide
CID 160720537
N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]pentan-1-amine
CID 17157655
N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]hexan-1-amine
CID 17157689
ethyl 2-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetate
CID 19838821
azane;1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid;dichloroplatinum(2+);bis(hexanoate)
CID 53255360
1-(2,4-dichlorophenyl)hexan-1-one
CID 57230005
1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide
CID 11537039
methyl 5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-phenoxyindole-2-carboxylate
CID 146173906
1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-phenoxyindole-2-carboxylic acid
CID 153352530
3-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid
CID 139931360
N-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methyl]heptan-1-amine;hydrochloride
CID 17157722
N-[[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]methyl]propanamide
CID 1293138

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-1-[(2,4-dichlorophenyl)methyl]indol-2-yl]hexan-1-one?
The IUPAC name of 1-[3-amino-1-[(2,4-dichlorophenyl)methyl]indol-2-yl]hexan-1-one (CID 67881336) is 1-[3-amino-1-[(2,4-dichlorophenyl)methyl]indol-2-yl]hexan-1-one.
What is the SMILES notation for 1-[3-amino-1-[(2,4-dichlorophenyl)methyl]indol-2-yl]hexan-1-one?
The canonical SMILES for 1-[3-amino-1-[(2,4-dichlorophenyl)methyl]indol-2-yl]hexan-1-one is CCCCCC(=O)c1c(N)c2ccccc2n1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[3-amino-1-[(2,4-dichlorophenyl)methyl]indol-2-yl]hexan-1-one?
The InChIKey is KDEFBOFKGXSPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O/c1-2-3-4-9-19(26)21-20(24)16-7-5-6-8-18(16)25(21)13-14-10-11-15(22)12-17(14)23/h5-8,10-12H,2-4,9,13,24H2,1H3.
What are the key properties of 1-[3-amino-1-[(2,4-dichlorophenyl)methyl]indol-2-yl]hexan-1-one?
1-[3-amino-1-[(2,4-dichlorophenyl)methyl]indol-2-yl]hexan-1-one has a molecular weight of 389.33 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-1-[(2,4-dichlorophenyl)methyl]indol-2-yl]hexan-1-one is sourced from PubChem (CID 67881336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).