2-[(3aR,4S,7R,7aR)-2-hydroxy-1-methoxycarbonyl-7-[4-[(4-methoxyphenyl)methoxy]butyl]-2,3,3a,4,7,7a-hexahydroindol-4-yl]acetic acid

C24H33NO7 — CID 134872702

IUPAC2-[(3aR,4S,7R,7aR)-2-hydroxy-1-methoxycarbonyl-7-[4-[(4-methoxyphenyl)methoxy]butyl]-2,3,3a,4,7,7a-hexahydroindol-4-yl]acetic acid
SMILESCOC(=O)N1C(O)C[C@H]2[C@H]1[C@H](CCCCOCc1ccc(OC)cc1)C=C[C@@H]2CC(=O)O
InChIInChI=1S/C24H33NO7/c1-30-19-10-6-16(7-11-19)15-32-12-4-3-5-17-8-9-18(13-22(27)28)20-14-21(26)25(23(17)20)24(29)31-2/h6-11,17-18,20-21,23,26H,3-5,12-15H2,1-2H3,(H,27,28)/t17-,18-,20-,21?,23-/m1/s1
InChIKeySVKBMTKQZOKTRH-PYVWNGBISA-N
MW447.53 g/mol
LogP3.43
Rot. Bonds10

About 2-[(3aR,4S,7R,7aR)-2-hydroxy-1-methoxycarbonyl-7-[4-[(4-methoxyphenyl)methoxy]butyl]-2,3,3a,4,7,7a-hexahydroindol-4-yl]acetic acid

2-[(3aR,4S,7R,7aR)-2-hydroxy-1-methoxycarbonyl-7-[4-[(4-methoxyphenyl)methoxy]butyl]-2,3,3a,4,7,7a-hexahydroindol-4-yl]acetic acid (PubChem CID 134872702) has the molecular formula C24H33NO7 and a molecular weight of 447.53 g/mol. Its IUPAC name is 2-[(3aR,4S,7R,7aR)-2-hydroxy-1-methoxycarbonyl-7-[4-[(4-methoxyphenyl)methoxy]butyl]-2,3,3a,4,7,7a-hexahydroindol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3aR,4S,7R,7aR)-2-hydroxy-1-methoxycarbonyl-7-[4-[(4-methoxyphenyl)methoxy]butyl]-2,3,3a,4,7,7a-hexahydroindol-4-yl]acetic acid
PubChem CID134872702
Molecular FormulaC24H33NO7
Molecular Weight447.53 g/mol
Exact Mass447.23
IUPAC Name2-[(3aR,4S,7R,7aR)-2-hydroxy-1-methoxycarbonyl-7-[4-[(4-methoxyphenyl)methoxy]butyl]-2,3,3a,4,7,7a-hexahydroindol-4-yl]acetic acid
SMILESCOC(=O)N1C(O)C[C@H]2[C@H]1[C@H](CCCCOCc1ccc(OC)cc1)C=C[C@@H]2CC(=O)O
InChIInChI=1S/C24H33NO7/c1-30-19-10-6-16(7-11-19)15-32-12-4-3-5-17-8-9-18(13-22(27)28)20-14-21(26)25(23(17)20)24(29)31-2/h6-11,17-18,20-21,23,26H,3-5,12-15H2,1-2H3,(H,27,28)/t17-,18-,20-,21?,23-/m1/s1
InChIKeySVKBMTKQZOKTRH-PYVWNGBISA-N
XLogP3.43
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-((S)-2-(3-hydroxy-4-(3-phenoxyphenyl)butyl)-5-oxopyrrolidin-1-yl)heptanoic acid
CID 10275911
3beta-(4-Methoxyphenyl)tropane-2beta-carboxylic acid methyl ester
CID 15069893
Methyl 3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 22896901
methyl (1R,2S,3S,5S)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 25180680
propan-2-yl (1R,2S,3S,5S)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 25180683
methyl (3R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 44345535
propan-2-yl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
CID 44588016
methyl (1R,2S,3S,5S)-3-(4-ethoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 57403919
methyl (2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 71719113
(3S*,4R*)-4-(2-methoxyphenyl)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)pyrrolidine-3-carboxylic acid
CID 70721448
(3S,4R)-1-(tert-butoxycarbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 2762175
1-[2-(4-Hydroxy-4-methyloxan-3-yl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)butan-1-one
CID 132303450

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4S,7R,7aR)-2-hydroxy-1-methoxycarbonyl-7-[4-[(4-methoxyphenyl)methoxy]butyl]-2,3,3a,4,7,7a-hexahydroindol-4-yl]acetic acid?
The IUPAC name of 2-[(3aR,4S,7R,7aR)-2-hydroxy-1-methoxycarbonyl-7-[4-[(4-methoxyphenyl)methoxy]butyl]-2,3,3a,4,7,7a-hexahydroindol-4-yl]acetic acid (CID 134872702) is 2-[(3aR,4S,7R,7aR)-2-hydroxy-1-methoxycarbonyl-7-[4-[(4-methoxyphenyl)methoxy]butyl]-2,3,3a,4,7,7a-hexahydroindol-4-yl]acetic acid.
What is the SMILES notation for 2-[(3aR,4S,7R,7aR)-2-hydroxy-1-methoxycarbonyl-7-[4-[(4-methoxyphenyl)methoxy]butyl]-2,3,3a,4,7,7a-hexahydroindol-4-yl]acetic acid?
The canonical SMILES for 2-[(3aR,4S,7R,7aR)-2-hydroxy-1-methoxycarbonyl-7-[4-[(4-methoxyphenyl)methoxy]butyl]-2,3,3a,4,7,7a-hexahydroindol-4-yl]acetic acid is COC(=O)N1C(O)C[C@H]2[C@H]1[C@H](CCCCOCc1ccc(OC)cc1)C=C[C@@H]2CC(=O)O.
What is the InChIKey of 2-[(3aR,4S,7R,7aR)-2-hydroxy-1-methoxycarbonyl-7-[4-[(4-methoxyphenyl)methoxy]butyl]-2,3,3a,4,7,7a-hexahydroindol-4-yl]acetic acid?
The InChIKey is SVKBMTKQZOKTRH-PYVWNGBISA-N. The full InChI is InChI=1S/C24H33NO7/c1-30-19-10-6-16(7-11-19)15-32-12-4-3-5-17-8-9-18(13-22(27)28)20-14-21(26)25(23(17)20)24(29)31-2/h6-11,17-18,20-21,23,26H,3-5,12-15H2,1-2H3,(H,27,28)/t17-,18-,20-,21?,23-/m1/s1.
What are the key properties of 2-[(3aR,4S,7R,7aR)-2-hydroxy-1-methoxycarbonyl-7-[4-[(4-methoxyphenyl)methoxy]butyl]-2,3,3a,4,7,7a-hexahydroindol-4-yl]acetic acid?
2-[(3aR,4S,7R,7aR)-2-hydroxy-1-methoxycarbonyl-7-[4-[(4-methoxyphenyl)methoxy]butyl]-2,3,3a,4,7,7a-hexahydroindol-4-yl]acetic acid has a molecular weight of 447.53 g/mol, XLogP of 3.43, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4S,7R,7aR)-2-hydroxy-1-methoxycarbonyl-7-[4-[(4-methoxyphenyl)methoxy]butyl]-2,3,3a,4,7,7a-hexahydroindol-4-yl]acetic acid is sourced from PubChem (CID 134872702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).