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

C26H26ClN5O3 — CID 175259793

IUPACN-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)nn(C)c2c1
InChIInChI=1S/C26H26ClN5O3/c1-16(33)28-10-11-29-18-7-8-20-22(15-18)32(2)31-26(20)30-21-5-3-4-19(25(21)27)17-6-9-23-24(14-17)35-13-12-34-23/h3-9,14-15,29H,10-13H2,1-2H3,(H,28,33)(H,30,31)
InChIKeyAMGUSUODJYWGRD-UHFFFAOYSA-N
MW491.98 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]amino]ethyl]acetamide

N-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]amino]ethyl]acetamide (PubChem CID 175259793) has the molecular formula C26H26ClN5O3 and a molecular weight of 491.98 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]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]amino]ethyl]acetamide
PubChem CID175259793
Molecular FormulaC26H26ClN5O3
Molecular Weight491.98 g/mol
Exact Mass491.17
IUPAC NameN-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)nn(C)c2c1
InChIInChI=1S/C26H26ClN5O3/c1-16(33)28-10-11-29-18-7-8-20-22(15-18)32(2)31-26(20)30-21-5-3-4-19(25(21)27)17-6-9-23-24(14-17)35-13-12-34-23/h3-9,14-15,29H,10-13H2,1-2H3,(H,28,33)(H,30,31)
InChIKeyAMGUSUODJYWGRD-UHFFFAOYSA-N
XLogP4.96
TPSA89.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]ethyl]acetamide
CID 175259745
2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]propanoic acid
CID 175259809
3-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]propane-1,2-diol
CID 175259711
3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridine-6-carbaldehyde
CID 164519725
2-[[3-(2-chloro-3-phenylanilino)-1-methylindazol-6-yl]amino]-3-hydroxybutanoic acid
CID 175259805
3-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridin-6-yl]methylideneamino]propane-1,2-diol
CID 175259737
(2S,4R)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridin-6-yl]-hydroxymethyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 175259814
[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]phenyl]-(1,2-thiazol-3-yl)methanone
CID 175766469
2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxy-2-methylpropanoic acid
CID 175734095
(2S)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methylamino]-3-methylbutanoic acid
CID 164621229
[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-6-yl]methylideneamino] 2-hydroxybutanoate
CID 175576337
2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methylideneamino]propanoic acid
CID 175244406

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]amino]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]amino]ethyl]acetamide (CID 175259793) is N-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]amino]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]amino]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]amino]ethyl]acetamide is CC(=O)NCCNc1ccc2c(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]amino]ethyl]acetamide?
The InChIKey is AMGUSUODJYWGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O3/c1-16(33)28-10-11-29-18-7-8-20-22(15-18)32(2)31-26(20)30-21-5-3-4-19(25(21)27)17-6-9-23-24(14-17)35-13-12-34-23/h3-9,14-15,29H,10-13H2,1-2H3,(H,28,33)(H,30,31).
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]amino]ethyl]acetamide?
N-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]amino]ethyl]acetamide has a molecular weight of 491.98 g/mol, XLogP of 4.96, 7 rotatable bonds, 3 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]amino]ethyl]acetamide is sourced from PubChem (CID 175259793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).