N-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]ethyl]acetamide

C27H26ClN5O3 — CID 175259745

IUPACN-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]ethyl]acetamide
SMILESCC(=O)NCC/N=C/c1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)nn(C)c2c1
InChIInChI=1S/C27H26ClN5O3/c1-17(34)30-11-10-29-16-18-6-8-21-23(14-18)33(2)32-27(21)31-22-5-3-4-20(26(22)28)19-7-9-24-25(15-19)36-13-12-35-24/h3-9,14-16H,10-13H2,1-2H3,(H,30,34)(H,31,32)/b29-16+
InChIKeyBHRGIFRDIYOTJS-MUFRIFMGSA-N
MW503.99 g/mol
LogP4.96
Rot. Bonds7

About N-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]ethyl]acetamide

N-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]ethyl]acetamide (PubChem CID 175259745) has the molecular formula C27H26ClN5O3 and a molecular weight of 503.99 g/mol. Its IUPAC name is N-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]ethyl]acetamide
PubChem CID175259745
Molecular FormulaC27H26ClN5O3
Molecular Weight503.99 g/mol
Exact Mass503.17
IUPAC NameN-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]ethyl]acetamide
SMILESCC(=O)NCC/N=C/c1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)nn(C)c2c1
InChIInChI=1S/C27H26ClN5O3/c1-17(34)30-11-10-29-16-18-6-8-21-23(14-18)33(2)32-27(21)31-22-5-3-4-20(26(22)28)19-7-9-24-25(15-19)36-13-12-35-24/h3-9,14-16H,10-13H2,1-2H3,(H,30,34)(H,31,32)/b29-16+
InChIKeyBHRGIFRDIYOTJS-MUFRIFMGSA-N
XLogP4.96
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.99
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]ethyl]acetamide?
The IUPAC name of N-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]ethyl]acetamide (CID 175259745) is N-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]ethyl]acetamide?
The canonical SMILES for N-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]ethyl]acetamide is CC(=O)NCC/N=C/c1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)nn(C)c2c1.
What is the InChIKey of N-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]ethyl]acetamide?
The InChIKey is BHRGIFRDIYOTJS-MUFRIFMGSA-N. The full InChI is InChI=1S/C27H26ClN5O3/c1-17(34)30-11-10-29-16-18-6-8-21-23(14-18)33(2)32-27(21)31-22-5-3-4-20(26(22)28)19-7-9-24-25(15-19)36-13-12-35-24/h3-9,14-16H,10-13H2,1-2H3,(H,30,34)(H,31,32)/b29-16+.
What are the key properties of N-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]ethyl]acetamide?
N-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]ethyl]acetamide has a molecular weight of 503.99 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]ethyl]acetamide is sourced from PubChem (CID 175259745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).