2-[5-[[3,5-di(propan-2-yloxy)phenyl]methoxy]-1H-indol-3-yl]acetic acid;2-[5-[(3,5-dipropoxyphenyl)methoxy]-1H-indol-3-yl]acetic acid

C46H54N2O10 — CID 165022704

IUPAC2-[5-[[3,5-di(propan-2-yloxy)phenyl]methoxy]-1H-indol-3-yl]acetic acid;2-[5-[(3,5-dipropoxyphenyl)methoxy]-1H-indol-3-yl]acetic acid
SMILESCC(C)Oc1cc(COc2ccc3[nH]cc(CC(=O)O)c3c2)cc(OC(C)C)c1.CCCOc1cc(COc2ccc3[nH]cc(CC(=O)O)c3c2)cc(OCCC)c1
InChIInChI=1S/2C23H27NO5/c1-14(2)28-19-7-16(8-20(10-19)29-15(3)4)13-27-18-5-6-22-21(11-18)17(12-24-22)9-23(25)26;1-3-7-27-19-9-16(10-20(12-19)28-8-4-2)15-29-18-5-6-22-21(13-18)17(14-24-22)11-23(25)26/h5-8,10-12,14-15,24H,9,13H2,1-4H3,(H,25,26);5-6,9-10,12-14,24H,3-4,7-8,11,15H2,1-2H3,(H,25,26)
InChIKeyLKHFDXGUFJORHM-UHFFFAOYSA-N
MW794.94 g/mol
LogP9.90
Rot. Bonds20

About 2-[5-[[3,5-di(propan-2-yloxy)phenyl]methoxy]-1H-indol-3-yl]acetic acid;2-[5-[(3,5-dipropoxyphenyl)methoxy]-1H-indol-3-yl]acetic acid

2-[5-[[3,5-di(propan-2-yloxy)phenyl]methoxy]-1H-indol-3-yl]acetic acid;2-[5-[(3,5-dipropoxyphenyl)methoxy]-1H-indol-3-yl]acetic acid (PubChem CID 165022704) has the molecular formula C46H54N2O10 and a molecular weight of 794.94 g/mol. Its IUPAC name is 2-[5-[[3,5-di(propan-2-yloxy)phenyl]methoxy]-1H-indol-3-yl]acetic acid;2-[5-[(3,5-dipropoxyphenyl)methoxy]-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[3,5-di(propan-2-yloxy)phenyl]methoxy]-1H-indol-3-yl]acetic acid;2-[5-[(3,5-dipropoxyphenyl)methoxy]-1H-indol-3-yl]acetic acid
PubChem CID165022704
Molecular FormulaC46H54N2O10
Molecular Weight794.94 g/mol
Exact Mass794.38
IUPAC Name2-[5-[[3,5-di(propan-2-yloxy)phenyl]methoxy]-1H-indol-3-yl]acetic acid;2-[5-[(3,5-dipropoxyphenyl)methoxy]-1H-indol-3-yl]acetic acid
SMILESCC(C)Oc1cc(COc2ccc3[nH]cc(CC(=O)O)c3c2)cc(OC(C)C)c1.CCCOc1cc(COc2ccc3[nH]cc(CC(=O)O)c3c2)cc(OCCC)c1
InChIInChI=1S/2C23H27NO5/c1-14(2)28-19-7-16(8-20(10-19)29-15(3)4)13-27-18-5-6-22-21(11-18)17(12-24-22)9-23(25)26;1-3-7-27-19-9-16(10-20(12-19)28-8-4-2)15-29-18-5-6-22-21(13-18)17(14-24-22)11-23(25)26/h5-8,10-12,14-15,24H,9,13H2,1-4H3,(H,25,26);5-6,9-10,12-14,24H,3-4,7-8,11,15H2,1-2H3,(H,25,26)
InChIKeyLKHFDXGUFJORHM-UHFFFAOYSA-N
XLogP9.90
TPSA161.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.94
LogP ≤ 59.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[5-[[3,5-di(propan-2-yloxy)phenyl]methoxy]-1H-indol-3-yl]acetic acid;2-[5-[(3,5-dipropoxyphenyl)methoxy]-1H-indol-3-yl]acetic acid with MolForge

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Related Compounds

5-Methoxyindoleacetic acid
CID 18986
5-Benzyloxyindole-3-acetic acid
CID 96340
2-{1-[(2-{[5-(2-{[3-(carbamoylmethyl)-5-methoxy-2-methyl-1H-indol-1-yl]methyl}phenoxy)pentyl]oxy}phenyl)methyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetamide
CID 24860464
Bis-indole Derivative, 10
CID 24860469
Bis-indole Derivative, 11
CID 24860470
4-(1-Benzyl-3-carbamoylmethyl-1H-indol-5-yloxy)-butyric acid
CID 10595053
(S)-7-(2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamido)-8-oxo-8-(2-(2-phenyl-1H-indol-3-yl)ethylamino)octanoic acid
CID 11578056
2-[1-Benzyl-5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid
CID 51039006
2-[5-[3-[3-[(4-Chlorophenyl)methoxy]phenoxy]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid
CID 51039007
5-Benzyloxytryptophan
CID 97908
3-(5-hydroxy-1H-indol-3-yl)-2-(2-((4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl)oxy)propanamido)propanoic acid
CID 4833747
[(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-(1H-indol-3-yl)acetate
CID 12073723

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3,5-di(propan-2-yloxy)phenyl]methoxy]-1H-indol-3-yl]acetic acid;2-[5-[(3,5-dipropoxyphenyl)methoxy]-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[5-[[3,5-di(propan-2-yloxy)phenyl]methoxy]-1H-indol-3-yl]acetic acid;2-[5-[(3,5-dipropoxyphenyl)methoxy]-1H-indol-3-yl]acetic acid (CID 165022704) is 2-[5-[[3,5-di(propan-2-yloxy)phenyl]methoxy]-1H-indol-3-yl]acetic acid;2-[5-[(3,5-dipropoxyphenyl)methoxy]-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[[3,5-di(propan-2-yloxy)phenyl]methoxy]-1H-indol-3-yl]acetic acid;2-[5-[(3,5-dipropoxyphenyl)methoxy]-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-[[3,5-di(propan-2-yloxy)phenyl]methoxy]-1H-indol-3-yl]acetic acid;2-[5-[(3,5-dipropoxyphenyl)methoxy]-1H-indol-3-yl]acetic acid is CC(C)Oc1cc(COc2ccc3[nH]cc(CC(=O)O)c3c2)cc(OC(C)C)c1.CCCOc1cc(COc2ccc3[nH]cc(CC(=O)O)c3c2)cc(OCCC)c1.
What is the InChIKey of 2-[5-[[3,5-di(propan-2-yloxy)phenyl]methoxy]-1H-indol-3-yl]acetic acid;2-[5-[(3,5-dipropoxyphenyl)methoxy]-1H-indol-3-yl]acetic acid?
The InChIKey is LKHFDXGUFJORHM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H27NO5/c1-14(2)28-19-7-16(8-20(10-19)29-15(3)4)13-27-18-5-6-22-21(11-18)17(12-24-22)9-23(25)26;1-3-7-27-19-9-16(10-20(12-19)28-8-4-2)15-29-18-5-6-22-21(13-18)17(14-24-22)11-23(25)26/h5-8,10-12,14-15,24H,9,13H2,1-4H3,(H,25,26);5-6,9-10,12-14,24H,3-4,7-8,11,15H2,1-2H3,(H,25,26).
What are the key properties of 2-[5-[[3,5-di(propan-2-yloxy)phenyl]methoxy]-1H-indol-3-yl]acetic acid;2-[5-[(3,5-dipropoxyphenyl)methoxy]-1H-indol-3-yl]acetic acid?
2-[5-[[3,5-di(propan-2-yloxy)phenyl]methoxy]-1H-indol-3-yl]acetic acid;2-[5-[(3,5-dipropoxyphenyl)methoxy]-1H-indol-3-yl]acetic acid has a molecular weight of 794.94 g/mol, XLogP of 9.90, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3,5-di(propan-2-yloxy)phenyl]methoxy]-1H-indol-3-yl]acetic acid;2-[5-[(3,5-dipropoxyphenyl)methoxy]-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 165022704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).