5-[3-[(1R,2S)-3-(7-carboxyindazol-2-yl)-1-(3,5-dimethoxy-4-methylphenyl)-1-hydroxypropan-2-yl]oxycyclopentyl]-1-[3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-2-(2-phenylethoxy)propyl]indazole-7-carboxylic acid

C53H58N4O12 — CID 167036182

IUPAC5-[3-[(1R,2S)-3-(7-carboxyindazol-2-yl)-1-(3,5-dimethoxy-4-methylphenyl)-1-hydroxypropan-2-yl]oxycyclopentyl]-1-[3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-2-(2-phenylethoxy)propyl]indazole-7-carboxylic acid
SMILESCOc1cc(C(O)C(Cn2ncc3cc(C4CCC(O[C@@H](Cn5cc6cccc(C(=O)O)c6n5)[C@H](O)c5cc(OC)c(C)c(OC)c5)C4)cc(C(=O)O)c32)OCCc2ccccc2)cc(OC)c1C
InChIInChI=1S/C53H58N4O12/c1-30-42(64-3)22-36(23-43(30)65-4)50(58)46(68-18-17-32-11-8-7-9-12-32)29-57-49-38(26-54-57)19-35(21-41(49)53(62)63)33-15-16-39(20-33)69-47(51(59)37-24-44(66-5)31(2)45(25-37)67-6)28-56-27-34-13-10-14-40(52(60)61)48(34)55-56/h7-14,19,21-27,33,39,46-47,50-51,58-59H,15-18,20,28-29H2,1-6H3,(H,60,61)(H,62,63)/t33?,39?,46?,47-,50?,51+/m0/s1
InChIKeyAISNWMLKUPZSKQ-DVCXDZBESA-N
MW943.06 g/mol
LogP8.25
Rot. Bonds21

About 5-[3-[(1R,2S)-3-(7-carboxyindazol-2-yl)-1-(3,5-dimethoxy-4-methylphenyl)-1-hydroxypropan-2-yl]oxycyclopentyl]-1-[3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-2-(2-phenylethoxy)propyl]indazole-7-carboxylic acid

5-[3-[(1R,2S)-3-(7-carboxyindazol-2-yl)-1-(3,5-dimethoxy-4-methylphenyl)-1-hydroxypropan-2-yl]oxycyclopentyl]-1-[3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-2-(2-phenylethoxy)propyl]indazole-7-carboxylic acid (PubChem CID 167036182) has the molecular formula C53H58N4O12 and a molecular weight of 943.06 g/mol. Its IUPAC name is 5-[3-[(1R,2S)-3-(7-carboxyindazol-2-yl)-1-(3,5-dimethoxy-4-methylphenyl)-1-hydroxypropan-2-yl]oxycyclopentyl]-1-[3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-2-(2-phenylethoxy)propyl]indazole-7-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(1R,2S)-3-(7-carboxyindazol-2-yl)-1-(3,5-dimethoxy-4-methylphenyl)-1-hydroxypropan-2-yl]oxycyclopentyl]-1-[3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-2-(2-phenylethoxy)propyl]indazole-7-carboxylic acid
PubChem CID167036182
Molecular FormulaC53H58N4O12
Molecular Weight943.06 g/mol
Exact Mass942.41
IUPAC Name5-[3-[(1R,2S)-3-(7-carboxyindazol-2-yl)-1-(3,5-dimethoxy-4-methylphenyl)-1-hydroxypropan-2-yl]oxycyclopentyl]-1-[3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-2-(2-phenylethoxy)propyl]indazole-7-carboxylic acid
SMILESCOc1cc(C(O)C(Cn2ncc3cc(C4CCC(O[C@@H](Cn5cc6cccc(C(=O)O)c6n5)[C@H](O)c5cc(OC)c(C)c(OC)c5)C4)cc(C(=O)O)c32)OCCc2ccccc2)cc(OC)c1C
InChIInChI=1S/C53H58N4O12/c1-30-42(64-3)22-36(23-43(30)65-4)50(58)46(68-18-17-32-11-8-7-9-12-32)29-57-49-38(26-54-57)19-35(21-41(49)53(62)63)33-15-16-39(20-33)69-47(51(59)37-24-44(66-5)31(2)45(25-37)67-6)28-56-27-34-13-10-14-40(52(60)61)48(34)55-56/h7-14,19,21-27,33,39,46-47,50-51,58-59H,15-18,20,28-29H2,1-6H3,(H,60,61)(H,62,63)/t33?,39?,46?,47-,50?,51+/m0/s1
InChIKeyAISNWMLKUPZSKQ-DVCXDZBESA-N
XLogP8.25
TPSA206.08 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.06
LogP ≤ 58.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 5-[3-[(1R,2S)-3-(7-carboxyindazol-2-yl)-1-(3,5-dimethoxy-4-methylphenyl)-1-hydroxypropan-2-yl]oxycyclopentyl]-1-[3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-2-(2-phenylethoxy)propyl]indazole-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R,2S)-3-(7-carboxyindazol-2-yl)-1-(3,5-dimethoxy-4-methylphenyl)-1-hydroxypropan-2-yl]oxycyclopentyl]-1-[3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-2-(2-phenylethoxy)propyl]indazole-7-carboxylic acid?
The IUPAC name of 5-[3-[(1R,2S)-3-(7-carboxyindazol-2-yl)-1-(3,5-dimethoxy-4-methylphenyl)-1-hydroxypropan-2-yl]oxycyclopentyl]-1-[3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-2-(2-phenylethoxy)propyl]indazole-7-carboxylic acid (CID 167036182) is 5-[3-[(1R,2S)-3-(7-carboxyindazol-2-yl)-1-(3,5-dimethoxy-4-methylphenyl)-1-hydroxypropan-2-yl]oxycyclopentyl]-1-[3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-2-(2-phenylethoxy)propyl]indazole-7-carboxylic acid.
What is the SMILES notation for 5-[3-[(1R,2S)-3-(7-carboxyindazol-2-yl)-1-(3,5-dimethoxy-4-methylphenyl)-1-hydroxypropan-2-yl]oxycyclopentyl]-1-[3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-2-(2-phenylethoxy)propyl]indazole-7-carboxylic acid?
The canonical SMILES for 5-[3-[(1R,2S)-3-(7-carboxyindazol-2-yl)-1-(3,5-dimethoxy-4-methylphenyl)-1-hydroxypropan-2-yl]oxycyclopentyl]-1-[3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-2-(2-phenylethoxy)propyl]indazole-7-carboxylic acid is COc1cc(C(O)C(Cn2ncc3cc(C4CCC(O[C@@H](Cn5cc6cccc(C(=O)O)c6n5)[C@H](O)c5cc(OC)c(C)c(OC)c5)C4)cc(C(=O)O)c32)OCCc2ccccc2)cc(OC)c1C.
What is the InChIKey of 5-[3-[(1R,2S)-3-(7-carboxyindazol-2-yl)-1-(3,5-dimethoxy-4-methylphenyl)-1-hydroxypropan-2-yl]oxycyclopentyl]-1-[3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-2-(2-phenylethoxy)propyl]indazole-7-carboxylic acid?
The InChIKey is AISNWMLKUPZSKQ-DVCXDZBESA-N. The full InChI is InChI=1S/C53H58N4O12/c1-30-42(64-3)22-36(23-43(30)65-4)50(58)46(68-18-17-32-11-8-7-9-12-32)29-57-49-38(26-54-57)19-35(21-41(49)53(62)63)33-15-16-39(20-33)69-47(51(59)37-24-44(66-5)31(2)45(25-37)67-6)28-56-27-34-13-10-14-40(52(60)61)48(34)55-56/h7-14,19,21-27,33,39,46-47,50-51,58-59H,15-18,20,28-29H2,1-6H3,(H,60,61)(H,62,63)/t33?,39?,46?,47-,50?,51+/m0/s1.
What are the key properties of 5-[3-[(1R,2S)-3-(7-carboxyindazol-2-yl)-1-(3,5-dimethoxy-4-methylphenyl)-1-hydroxypropan-2-yl]oxycyclopentyl]-1-[3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-2-(2-phenylethoxy)propyl]indazole-7-carboxylic acid?
5-[3-[(1R,2S)-3-(7-carboxyindazol-2-yl)-1-(3,5-dimethoxy-4-methylphenyl)-1-hydroxypropan-2-yl]oxycyclopentyl]-1-[3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-2-(2-phenylethoxy)propyl]indazole-7-carboxylic acid has a molecular weight of 943.06 g/mol, XLogP of 8.25, 21 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R,2S)-3-(7-carboxyindazol-2-yl)-1-(3,5-dimethoxy-4-methylphenyl)-1-hydroxypropan-2-yl]oxycyclopentyl]-1-[3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-2-(2-phenylethoxy)propyl]indazole-7-carboxylic acid is sourced from PubChem (CID 167036182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).