2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindol-1-yl]acetic acid

C18H19NO7 — CID 126618348

IUPAC2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindol-1-yl]acetic acid
SMILESCC(=O)c1cn(CC(=O)O)c2ccc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)cc12
InChIInChI=1S/C18H19NO7/c1-9(20)12-5-19(6-16(22)23)13-3-2-10(4-11(12)13)26-15-8-25-17-14(21)7-24-18(15)17/h2-5,14-15,17-18,21H,6-8H2,1H3,(H,22,23)/t14-,15-,17-,18-/m1/s1
InChIKeyAGGFOTHWFDFSFQ-JOCBIADPSA-N
MW361.35 g/mol
LogP0.83
Rot. Bonds5

About 2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindol-1-yl]acetic acid

2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindol-1-yl]acetic acid (PubChem CID 126618348) has the molecular formula C18H19NO7 and a molecular weight of 361.35 g/mol. Its IUPAC name is 2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindol-1-yl]acetic acid
PubChem CID126618348
Molecular FormulaC18H19NO7
Molecular Weight361.35 g/mol
Exact Mass361.12
IUPAC Name2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindol-1-yl]acetic acid
SMILESCC(=O)c1cn(CC(=O)O)c2ccc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)cc12
InChIInChI=1S/C18H19NO7/c1-9(20)12-5-19(6-16(22)23)13-3-2-10(4-11(12)13)26-15-8-25-17-14(21)7-24-18(15)17/h2-5,14-15,17-18,21H,6-8H2,1H3,(H,22,23)/t14-,15-,17-,18-/m1/s1
InChIKeyAGGFOTHWFDFSFQ-JOCBIADPSA-N
XLogP0.83
TPSA107.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindol-1-yl]acetic acid with MolForge

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Related Compounds

2-(3-acetyl-5-bromoindol-1-yl)acetic acid
CID 83948120
4-(3-acetyl-5-methoxyindol-1-yl)butan-2-one
CID 117098652
2-[3-acetyl-5-[(5-fluoro-3-pyridinyl)amino]indol-1-yl]acetic acid
CID 135182770
1-[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]ethanone
CID 11580237
2-(3-acetyl-5-methylindol-1-yl)-N-methylacetamide
CID 117098611
2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetic acid
CID 130299911
2-[3-acetyl-5-(5-chloro-6-methyl-3-pyridinyl)indol-1-yl]acetic acid
CID 126643069
2-[3-(cyanomethyl)-5-methoxyindol-1-yl]acetic acid
CID 125264524
(1R,2S,5S)-3-[2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 126618377
1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-5-methoxyindol-3-yl]ethanone
CID 23641667
1-[5-bromo-1-(2-methylprop-2-enyl)indol-3-yl]ethanone
CID 117098702
2-(3-methoxycarbonylindol-1-yl)acetic acid
CID 4962452

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindol-1-yl]acetic acid?
The IUPAC name of 2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindol-1-yl]acetic acid (CID 126618348) is 2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindol-1-yl]acetic acid is CC(=O)c1cn(CC(=O)O)c2ccc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)cc12.
What is the InChIKey of 2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindol-1-yl]acetic acid?
The InChIKey is AGGFOTHWFDFSFQ-JOCBIADPSA-N. The full InChI is InChI=1S/C18H19NO7/c1-9(20)12-5-19(6-16(22)23)13-3-2-10(4-11(12)13)26-15-8-25-17-14(21)7-24-18(15)17/h2-5,14-15,17-18,21H,6-8H2,1H3,(H,22,23)/t14-,15-,17-,18-/m1/s1.
What are the key properties of 2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindol-1-yl]acetic acid?
2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindol-1-yl]acetic acid has a molecular weight of 361.35 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindol-1-yl]acetic acid is sourced from PubChem (CID 126618348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).