3-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]propane-1,2-diol

C26H25ClN4O4 — CID 175259711

IUPAC3-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]propane-1,2-diol
SMILESCn1nc(Nc2cccc(-c3ccc4c(c3)OCCO4)c2Cl)c2ccc(/C=N/CC(O)CO)cc21
InChIInChI=1S/C26H25ClN4O4/c1-31-22-11-16(13-28-14-18(33)15-32)5-7-20(22)26(30-31)29-21-4-2-3-19(25(21)27)17-6-8-23-24(12-17)35-10-9-34-23/h2-8,11-13,18,32-33H,9-10,14-15H2,1H3,(H,29,30)/b28-13+
InChIKeyQHABUMAKOYYTPK-XODNFHPESA-N
MW492.96 g/mol
LogP4.18
Rot. Bonds7

About 3-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]propane-1,2-diol

3-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]propane-1,2-diol (PubChem CID 175259711) has the molecular formula C26H25ClN4O4 and a molecular weight of 492.96 g/mol. Its IUPAC name is 3-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]propane-1,2-diol.

Molecular Properties

Compound Name3-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]propane-1,2-diol
PubChem CID175259711
Molecular FormulaC26H25ClN4O4
Molecular Weight492.96 g/mol
Exact Mass492.16
IUPAC Name3-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]propane-1,2-diol
SMILESCn1nc(Nc2cccc(-c3ccc4c(c3)OCCO4)c2Cl)c2ccc(/C=N/CC(O)CO)cc21
InChIInChI=1S/C26H25ClN4O4/c1-31-22-11-16(13-28-14-18(33)15-32)5-7-20(22)26(30-31)29-21-4-2-3-19(25(21)27)17-6-8-23-24(12-17)35-10-9-34-23/h2-8,11-13,18,32-33H,9-10,14-15H2,1H3,(H,29,30)/b28-13+
InChIKeyQHABUMAKOYYTPK-XODNFHPESA-N
XLogP4.18
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]propane-1,2-diol?
The IUPAC name of 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) is 3-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]propane-1,2-diol.
What is the SMILES notation for 3-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]propane-1,2-diol?
The canonical SMILES for 3-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]propane-1,2-diol is Cn1nc(Nc2cccc(-c3ccc4c(c3)OCCO4)c2Cl)c2ccc(/C=N/CC(O)CO)cc21.
What is the InChIKey of 3-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]propane-1,2-diol?
The InChIKey is QHABUMAKOYYTPK-XODNFHPESA-N. The full InChI is InChI=1S/C26H25ClN4O4/c1-31-22-11-16(13-28-14-18(33)15-32)5-7-20(22)26(30-31)29-21-4-2-3-19(25(21)27)17-6-8-23-24(12-17)35-10-9-34-23/h2-8,11-13,18,32-33H,9-10,14-15H2,1H3,(H,29,30)/b28-13+.
What are the key properties of 3-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]propane-1,2-diol?
3-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]propane-1,2-diol has a molecular weight of 492.96 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]propane-1,2-diol is sourced from PubChem (CID 175259711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).