2-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1-methylindazol-6-yl]amino]propanoic acid

C26H26N4O4 — CID 175259790

IUPAC2-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1-methylindazol-6-yl]amino]propanoic acid
SMILESCc1c(Nc2nn(C)c3cc(NC(C)C(=O)O)ccc23)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H26N4O4/c1-15-19(17-7-10-23-24(13-17)34-12-11-33-23)5-4-6-21(15)28-25-20-9-8-18(27-16(2)26(31)32)14-22(20)30(3)29-25/h4-10,13-14,16,27H,11-12H2,1-3H3,(H,28,29)(H,31,32)
InChIKeyCPWBASBSPBKTRK-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.95
Rot. Bonds6

About 2-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1-methylindazol-6-yl]amino]propanoic acid

2-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1-methylindazol-6-yl]amino]propanoic acid (PubChem CID 175259790) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1-methylindazol-6-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1-methylindazol-6-yl]amino]propanoic acid
PubChem CID175259790
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name2-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1-methylindazol-6-yl]amino]propanoic acid
SMILESCc1c(Nc2nn(C)c3cc(NC(C)C(=O)O)ccc23)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H26N4O4/c1-15-19(17-7-10-23-24(13-17)34-12-11-33-23)5-4-6-21(15)28-25-20-9-8-18(27-16(2)26(31)32)14-22(20)30(3)29-25/h4-10,13-14,16,27H,11-12H2,1-3H3,(H,28,29)(H,31,32)
InChIKeyCPWBASBSPBKTRK-UHFFFAOYSA-N
XLogP4.95
TPSA97.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1-methylindazol-6-yl]amino]propanoic acid?
The IUPAC name of 2-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1-methylindazol-6-yl]amino]propanoic acid (CID 175259790) is 2-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1-methylindazol-6-yl]amino]propanoic acid.
What is the SMILES notation for 2-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1-methylindazol-6-yl]amino]propanoic acid?
The canonical SMILES for 2-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1-methylindazol-6-yl]amino]propanoic acid is Cc1c(Nc2nn(C)c3cc(NC(C)C(=O)O)ccc23)cccc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1-methylindazol-6-yl]amino]propanoic acid?
The InChIKey is CPWBASBSPBKTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-15-19(17-7-10-23-24(13-17)34-12-11-33-23)5-4-6-21(15)28-25-20-9-8-18(27-16(2)26(31)32)14-22(20)30(3)29-25/h4-10,13-14,16,27H,11-12H2,1-3H3,(H,28,29)(H,31,32).
What are the key properties of 2-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1-methylindazol-6-yl]amino]propanoic acid?
2-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1-methylindazol-6-yl]amino]propanoic acid has a molecular weight of 458.52 g/mol, XLogP of 4.95, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1-methylindazol-6-yl]amino]propanoic acid is sourced from PubChem (CID 175259790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).