3-[5-[2-(diethylamino)ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-phenylmethoxyindazole-1-carboxylic acid

C34H38N4O6 — CID 68860661

IUPAC3-[5-[2-(diethylamino)ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-phenylmethoxyindazole-1-carboxylic acid
SMILESCCN(CC)CCOc1ccc2c(c1)cc(-c1nn(C(=O)O)c3ccc(OCc4ccccc4)cc13)n2C(=O)OC(C)(C)C
InChIInChI=1S/C34H38N4O6/c1-6-36(7-2)17-18-42-25-13-15-28-24(19-25)20-30(37(28)33(41)44-34(3,4)5)31-27-21-26(43-22-23-11-9-8-10-12-23)14-16-29(27)38(35-31)32(39)40/h8-16,19-21H,6-7,17-18,22H2,1-5H3,(H,39,40)
InChIKeyXQYGXNFBJDKKPG-UHFFFAOYSA-N
MW598.70 g/mol
LogP7.27
Rot. Bonds10

About 3-[5-[2-(diethylamino)ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-phenylmethoxyindazole-1-carboxylic acid

3-[5-[2-(diethylamino)ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-phenylmethoxyindazole-1-carboxylic acid (PubChem CID 68860661) has the molecular formula C34H38N4O6 and a molecular weight of 598.70 g/mol. Its IUPAC name is 3-[5-[2-(diethylamino)ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-phenylmethoxyindazole-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-[2-(diethylamino)ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-phenylmethoxyindazole-1-carboxylic acid
PubChem CID68860661
Molecular FormulaC34H38N4O6
Molecular Weight598.70 g/mol
Exact Mass598.28
IUPAC Name3-[5-[2-(diethylamino)ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-phenylmethoxyindazole-1-carboxylic acid
SMILESCCN(CC)CCOc1ccc2c(c1)cc(-c1nn(C(=O)O)c3ccc(OCc4ccccc4)cc13)n2C(=O)OC(C)(C)C
InChIInChI=1S/C34H38N4O6/c1-6-36(7-2)17-18-42-25-13-15-28-24(19-25)20-30(37(28)33(41)44-34(3,4)5)31-27-21-26(43-22-23-11-9-8-10-12-23)14-16-29(27)38(35-31)32(39)40/h8-16,19-21H,6-7,17-18,22H2,1-5H3,(H,39,40)
InChIKeyXQYGXNFBJDKKPG-UHFFFAOYSA-N
XLogP7.27
TPSA108.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(diethylamino)ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-phenylmethoxyindazole-1-carboxylic acid?
The IUPAC name of 3-[5-[2-(diethylamino)ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-phenylmethoxyindazole-1-carboxylic acid (CID 68860661) is 3-[5-[2-(diethylamino)ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-phenylmethoxyindazole-1-carboxylic acid.
What is the SMILES notation for 3-[5-[2-(diethylamino)ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-phenylmethoxyindazole-1-carboxylic acid?
The canonical SMILES for 3-[5-[2-(diethylamino)ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-phenylmethoxyindazole-1-carboxylic acid is CCN(CC)CCOc1ccc2c(c1)cc(-c1nn(C(=O)O)c3ccc(OCc4ccccc4)cc13)n2C(=O)OC(C)(C)C.
What is the InChIKey of 3-[5-[2-(diethylamino)ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-phenylmethoxyindazole-1-carboxylic acid?
The InChIKey is XQYGXNFBJDKKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O6/c1-6-36(7-2)17-18-42-25-13-15-28-24(19-25)20-30(37(28)33(41)44-34(3,4)5)31-27-21-26(43-22-23-11-9-8-10-12-23)14-16-29(27)38(35-31)32(39)40/h8-16,19-21H,6-7,17-18,22H2,1-5H3,(H,39,40).
What are the key properties of 3-[5-[2-(diethylamino)ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-phenylmethoxyindazole-1-carboxylic acid?
3-[5-[2-(diethylamino)ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-phenylmethoxyindazole-1-carboxylic acid has a molecular weight of 598.70 g/mol, XLogP of 7.27, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(diethylamino)ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-phenylmethoxyindazole-1-carboxylic acid is sourced from PubChem (CID 68860661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).