(2S)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1H-indazol-6-yl]methylideneamino]-3-hydroxypropanoic acid

C25H21ClN4O5 — CID 175259716

IUPAC(2S)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1H-indazol-6-yl]methylideneamino]-3-hydroxypropanoic acid
SMILESO=C(O)[C@H](CO)/N=C/c1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)n[nH]c2c1
InChIInChI=1S/C25H21ClN4O5/c26-23-16(15-5-7-21-22(11-15)35-9-8-34-21)2-1-3-18(23)28-24-17-6-4-14(10-19(17)29-30-24)12-27-20(13-31)25(32)33/h1-7,10-12,20,31H,8-9,13H2,(H,32,33)(H2,28,29,30)/b27-12+/t20-/m0/s1
InChIKeyQHTYYJKMPXVGAZ-HIDRHVPLSA-N
MW492.92 g/mol
LogP4.26
Rot. Bonds7

About (2S)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1H-indazol-6-yl]methylideneamino]-3-hydroxypropanoic acid

(2S)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1H-indazol-6-yl]methylideneamino]-3-hydroxypropanoic acid (PubChem CID 175259716) has the molecular formula C25H21ClN4O5 and a molecular weight of 492.92 g/mol. Its IUPAC name is (2S)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1H-indazol-6-yl]methylideneamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1H-indazol-6-yl]methylideneamino]-3-hydroxypropanoic acid
PubChem CID175259716
Molecular FormulaC25H21ClN4O5
Molecular Weight492.92 g/mol
Exact Mass492.12
IUPAC Name(2S)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1H-indazol-6-yl]methylideneamino]-3-hydroxypropanoic acid
SMILESO=C(O)[C@H](CO)/N=C/c1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)n[nH]c2c1
InChIInChI=1S/C25H21ClN4O5/c26-23-16(15-5-7-21-22(11-15)35-9-8-34-21)2-1-3-18(23)28-24-17-6-4-14(10-19(17)29-30-24)12-27-20(13-31)25(32)33/h1-7,10-12,20,31H,8-9,13H2,(H,32,33)(H2,28,29,30)/b27-12+/t20-/m0/s1
InChIKeyQHTYYJKMPXVGAZ-HIDRHVPLSA-N
XLogP4.26
TPSA129.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.92
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,2-benzoxazol-6-yl]methylideneamino]-3-hydroxypropanoic acid
CID 175374639
2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methylideneamino]propanoic acid
CID 175244406
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]-1,2-benzoxazol-6-yl]methylideneamino] 2-hydroxybutanoate
CID 175576337
N-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]ethyl]acetamide
CID 175259745
(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-[[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
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-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid
CID 175734073
N-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]amino]ethyl]acetamide
CID 175259793
5-[1-amino-2-[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]ethenyl]pyrrolidin-2-one
CID 175374610

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1H-indazol-6-yl]methylideneamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1H-indazol-6-yl]methylideneamino]-3-hydroxypropanoic acid (CID 175259716) is (2S)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1H-indazol-6-yl]methylideneamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1H-indazol-6-yl]methylideneamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1H-indazol-6-yl]methylideneamino]-3-hydroxypropanoic acid is O=C(O)[C@H](CO)/N=C/c1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)n[nH]c2c1.
What is the InChIKey of (2S)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1H-indazol-6-yl]methylideneamino]-3-hydroxypropanoic acid?
The InChIKey is QHTYYJKMPXVGAZ-HIDRHVPLSA-N. The full InChI is InChI=1S/C25H21ClN4O5/c26-23-16(15-5-7-21-22(11-15)35-9-8-34-21)2-1-3-18(23)28-24-17-6-4-14(10-19(17)29-30-24)12-27-20(13-31)25(32)33/h1-7,10-12,20,31H,8-9,13H2,(H,32,33)(H2,28,29,30)/b27-12+/t20-/m0/s1.
What are the key properties of (2S)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1H-indazol-6-yl]methylideneamino]-3-hydroxypropanoic acid?
(2S)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1H-indazol-6-yl]methylideneamino]-3-hydroxypropanoic acid has a molecular weight of 492.92 g/mol, XLogP of 4.26, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1H-indazol-6-yl]methylideneamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 175259716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).