2-[[3-(2-chloro-3-phenylanilino)-1-methylindazol-6-yl]amino]-3-hydroxybutanoic acid

C24H23ClN4O3 — CID 175259805

IUPAC2-[[3-(2-chloro-3-phenylanilino)-1-methylindazol-6-yl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(Nc1ccc2c(Nc3cccc(-c4ccccc4)c3Cl)nn(C)c2c1)C(=O)O
InChIInChI=1S/C24H23ClN4O3/c1-14(30)22(24(31)32)26-16-11-12-18-20(13-16)29(2)28-23(18)27-19-10-6-9-17(21(19)25)15-7-4-3-5-8-15/h3-14,22,26,30H,1-2H3,(H,27,28)(H,31,32)
InChIKeyLVIPYPNYVQGHPU-UHFFFAOYSA-N
MW450.93 g/mol
LogP4.88
Rot. Bonds7

About 2-[[3-(2-chloro-3-phenylanilino)-1-methylindazol-6-yl]amino]-3-hydroxybutanoic acid

2-[[3-(2-chloro-3-phenylanilino)-1-methylindazol-6-yl]amino]-3-hydroxybutanoic acid (PubChem CID 175259805) has the molecular formula C24H23ClN4O3 and a molecular weight of 450.93 g/mol. Its IUPAC name is 2-[[3-(2-chloro-3-phenylanilino)-1-methylindazol-6-yl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[3-(2-chloro-3-phenylanilino)-1-methylindazol-6-yl]amino]-3-hydroxybutanoic acid
PubChem CID175259805
Molecular FormulaC24H23ClN4O3
Molecular Weight450.93 g/mol
Exact Mass450.15
IUPAC Name2-[[3-(2-chloro-3-phenylanilino)-1-methylindazol-6-yl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(Nc1ccc2c(Nc3cccc(-c4ccccc4)c3Cl)nn(C)c2c1)C(=O)O
InChIInChI=1S/C24H23ClN4O3/c1-14(30)22(24(31)32)26-16-11-12-18-20(13-16)29(2)28-23(18)27-19-10-6-9-17(21(19)25)15-7-4-3-5-8-15/h3-14,22,26,30H,1-2H3,(H,27,28)(H,31,32)
InChIKeyLVIPYPNYVQGHPU-UHFFFAOYSA-N
XLogP4.88
TPSA99.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-(2-chloro-3-phenylanilino)-1-methylpyrazolo[4,3-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid
CID 175259739
2-[[3-(2-chloro-3-phenylanilino)-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid
CID 175734067
2-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1-methylindazol-6-yl]amino]propanoic acid
CID 175259790
2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]propanoic acid
CID 175259809
N-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]amino]ethyl]acetamide
CID 175259793
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
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
N-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]ethyl]acetamide
CID 175259745
3-hydroxy-2-[(1-methylindazole-3-carbonyl)amino]butanoic acid
CID 103116350
(2S)-2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-6-yl]methylamino]-3-hydroxypropanoic acid
CID 166627646
3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridine-6-carbaldehyde
CID 164519725
N-(2-chloro-3-phenylphenyl)-1,2-benzoxazol-3-amine
CID 175835015

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-chloro-3-phenylanilino)-1-methylindazol-6-yl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[3-(2-chloro-3-phenylanilino)-1-methylindazol-6-yl]amino]-3-hydroxybutanoic acid (CID 175259805) is 2-[[3-(2-chloro-3-phenylanilino)-1-methylindazol-6-yl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[3-(2-chloro-3-phenylanilino)-1-methylindazol-6-yl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[3-(2-chloro-3-phenylanilino)-1-methylindazol-6-yl]amino]-3-hydroxybutanoic acid is CC(O)C(Nc1ccc2c(Nc3cccc(-c4ccccc4)c3Cl)nn(C)c2c1)C(=O)O.
What is the InChIKey of 2-[[3-(2-chloro-3-phenylanilino)-1-methylindazol-6-yl]amino]-3-hydroxybutanoic acid?
The InChIKey is LVIPYPNYVQGHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3/c1-14(30)22(24(31)32)26-16-11-12-18-20(13-16)29(2)28-23(18)27-19-10-6-9-17(21(19)25)15-7-4-3-5-8-15/h3-14,22,26,30H,1-2H3,(H,27,28)(H,31,32).
What are the key properties of 2-[[3-(2-chloro-3-phenylanilino)-1-methylindazol-6-yl]amino]-3-hydroxybutanoic acid?
2-[[3-(2-chloro-3-phenylanilino)-1-methylindazol-6-yl]amino]-3-hydroxybutanoic acid has a molecular weight of 450.93 g/mol, XLogP of 4.88, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-chloro-3-phenylanilino)-1-methylindazol-6-yl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 175259805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).