1-[5-[(2,6-dichlorophenyl)methoxy]-1-(4,4-dihydrazinylbutyl)indol-3-yl]propan-1-one

C22H27Cl2N5O2 — CID 154653007

IUPAC1-[5-[(2,6-dichlorophenyl)methoxy]-1-(4,4-dihydrazinylbutyl)indol-3-yl]propan-1-one
SMILESCCC(=O)c1cn(CCCC(NN)NN)c2ccc(OCc3c(Cl)cccc3Cl)cc12
InChIInChI=1S/C22H27Cl2N5O2/c1-2-21(30)16-12-29(10-4-7-22(27-25)28-26)20-9-8-14(11-15(16)20)31-13-17-18(23)5-3-6-19(17)24/h3,5-6,8-9,11-12,22,27-28H,2,4,7,10,13,25-26H2,1H3
InChIKeyMFQWXDQTVLZQGX-UHFFFAOYSA-N
MW464.40 g/mol
LogP4.15
Rot. Bonds11

About 1-[5-[(2,6-dichlorophenyl)methoxy]-1-(4,4-dihydrazinylbutyl)indol-3-yl]propan-1-one

1-[5-[(2,6-dichlorophenyl)methoxy]-1-(4,4-dihydrazinylbutyl)indol-3-yl]propan-1-one (PubChem CID 154653007) has the molecular formula C22H27Cl2N5O2 and a molecular weight of 464.40 g/mol. Its IUPAC name is 1-[5-[(2,6-dichlorophenyl)methoxy]-1-(4,4-dihydrazinylbutyl)indol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-[(2,6-dichlorophenyl)methoxy]-1-(4,4-dihydrazinylbutyl)indol-3-yl]propan-1-one
PubChem CID154653007
Molecular FormulaC22H27Cl2N5O2
Molecular Weight464.40 g/mol
Exact Mass463.15
IUPAC Name1-[5-[(2,6-dichlorophenyl)methoxy]-1-(4,4-dihydrazinylbutyl)indol-3-yl]propan-1-one
SMILESCCC(=O)c1cn(CCCC(NN)NN)c2ccc(OCc3c(Cl)cccc3Cl)cc12
InChIInChI=1S/C22H27Cl2N5O2/c1-2-21(30)16-12-29(10-4-7-22(27-25)28-26)20-9-8-14(11-15(16)20)31-13-17-18(23)5-3-6-19(17)24/h3,5-6,8-9,11-12,22,27-28H,2,4,7,10,13,25-26H2,1H3
InChIKeyMFQWXDQTVLZQGX-UHFFFAOYSA-N
XLogP4.15
TPSA107.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2,6-dichlorophenyl)methoxy]-1-(4,4-dihydrazinylbutyl)indol-3-yl]propan-1-one?
The IUPAC name of 1-[5-[(2,6-dichlorophenyl)methoxy]-1-(4,4-dihydrazinylbutyl)indol-3-yl]propan-1-one (CID 154653007) is 1-[5-[(2,6-dichlorophenyl)methoxy]-1-(4,4-dihydrazinylbutyl)indol-3-yl]propan-1-one.
What is the SMILES notation for 1-[5-[(2,6-dichlorophenyl)methoxy]-1-(4,4-dihydrazinylbutyl)indol-3-yl]propan-1-one?
The canonical SMILES for 1-[5-[(2,6-dichlorophenyl)methoxy]-1-(4,4-dihydrazinylbutyl)indol-3-yl]propan-1-one is CCC(=O)c1cn(CCCC(NN)NN)c2ccc(OCc3c(Cl)cccc3Cl)cc12.
What is the InChIKey of 1-[5-[(2,6-dichlorophenyl)methoxy]-1-(4,4-dihydrazinylbutyl)indol-3-yl]propan-1-one?
The InChIKey is MFQWXDQTVLZQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N5O2/c1-2-21(30)16-12-29(10-4-7-22(27-25)28-26)20-9-8-14(11-15(16)20)31-13-17-18(23)5-3-6-19(17)24/h3,5-6,8-9,11-12,22,27-28H,2,4,7,10,13,25-26H2,1H3.
What are the key properties of 1-[5-[(2,6-dichlorophenyl)methoxy]-1-(4,4-dihydrazinylbutyl)indol-3-yl]propan-1-one?
1-[5-[(2,6-dichlorophenyl)methoxy]-1-(4,4-dihydrazinylbutyl)indol-3-yl]propan-1-one has a molecular weight of 464.40 g/mol, XLogP of 4.15, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2,6-dichlorophenyl)methoxy]-1-(4,4-dihydrazinylbutyl)indol-3-yl]propan-1-one is sourced from PubChem (CID 154653007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).