2-[(2-methylpropan-2-yl)oxy]-2-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]acetic acid

C28H25N3O4 — CID 78137107

IUPAC2-[(2-methylpropan-2-yl)oxy]-2-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]acetic acid
SMILESCC(C)(C)OC(C(=O)O)c1c(-c2ccc3c4c(ccnc24)CCO3)c2ccccc2c2[nH]ncc12
InChIInChI=1S/C28H25N3O4/c1-28(2,3)35-26(27(32)33)23-19-14-30-31-24(19)17-7-5-4-6-16(17)22(23)18-8-9-20-21-15(11-13-34-20)10-12-29-25(18)21/h4-10,12,14,26H,11,13H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyZJVIFAFRADJIEV-UHFFFAOYSA-N
MW467.53 g/mol
LogP5.81
Rot. Bonds4

About 2-[(2-methylpropan-2-yl)oxy]-2-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]acetic acid

2-[(2-methylpropan-2-yl)oxy]-2-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]acetic acid (PubChem CID 78137107) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]-2-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]-2-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]acetic acid
PubChem CID78137107
Molecular FormulaC28H25N3O4
Molecular Weight467.53 g/mol
Exact Mass467.18
IUPAC Name2-[(2-methylpropan-2-yl)oxy]-2-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]acetic acid
SMILESCC(C)(C)OC(C(=O)O)c1c(-c2ccc3c4c(ccnc24)CCO3)c2ccccc2c2[nH]ncc12
InChIInChI=1S/C28H25N3O4/c1-28(2,3)35-26(27(32)33)23-19-14-30-31-24(19)17-7-5-4-6-16(17)22(23)18-8-9-20-21-15(11-13-34-20)10-12-29-25(18)21/h4-10,12,14,26H,11,13H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyZJVIFAFRADJIEV-UHFFFAOYSA-N
XLogP5.81
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-2-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]acetic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-2-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]acetic acid (CID 78137107) is 2-[(2-methylpropan-2-yl)oxy]-2-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]acetic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]-2-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]acetic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]-2-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]acetic acid is CC(C)(C)OC(C(=O)O)c1c(-c2ccc3c4c(ccnc24)CCO3)c2ccccc2c2[nH]ncc12.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]-2-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]acetic acid?
The InChIKey is ZJVIFAFRADJIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4/c1-28(2,3)35-26(27(32)33)23-19-14-30-31-24(19)17-7-5-4-6-16(17)22(23)18-8-9-20-21-15(11-13-34-20)10-12-29-25(18)21/h4-10,12,14,26H,11,13H2,1-3H3,(H,30,31)(H,32,33).
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]-2-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]acetic acid?
2-[(2-methylpropan-2-yl)oxy]-2-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]acetic acid has a molecular weight of 467.53 g/mol, XLogP of 5.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]-2-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]acetic acid is sourced from PubChem (CID 78137107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).