tert-butyl 2-[4-(1-hydroxy-6-propylisoindol-2-yl)phenyl]propanoate

C24H29NO3 — CID 90732907

IUPACtert-butyl 2-[4-(1-hydroxy-6-propylisoindol-2-yl)phenyl]propanoate
SMILESCCCc1ccc2cn(-c3ccc(C(C)C(=O)OC(C)(C)C)cc3)c(O)c2c1
InChIInChI=1S/C24H29NO3/c1-6-7-17-8-9-19-15-25(22(26)21(19)14-17)20-12-10-18(11-13-20)16(2)23(27)28-24(3,4)5/h8-16,26H,6-7H2,1-5H3
InChIKeyJFDQRVTWWPINBY-UHFFFAOYSA-N
MW379.50 g/mol
LogP5.73
Rot. Bonds5

About tert-butyl 2-[4-(1-hydroxy-6-propylisoindol-2-yl)phenyl]propanoate

tert-butyl 2-[4-(1-hydroxy-6-propylisoindol-2-yl)phenyl]propanoate (PubChem CID 90732907) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is tert-butyl 2-[4-(1-hydroxy-6-propylisoindol-2-yl)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-(1-hydroxy-6-propylisoindol-2-yl)phenyl]propanoate
PubChem CID90732907
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Nametert-butyl 2-[4-(1-hydroxy-6-propylisoindol-2-yl)phenyl]propanoate
SMILESCCCc1ccc2cn(-c3ccc(C(C)C(=O)OC(C)(C)C)cc3)c(O)c2c1
InChIInChI=1S/C24H29NO3/c1-6-7-17-8-9-19-15-25(22(26)21(19)14-17)20-12-10-18(11-13-20)16(2)23(27)28-24(3,4)5/h8-16,26H,6-7H2,1-5H3
InChIKeyJFDQRVTWWPINBY-UHFFFAOYSA-N
XLogP5.73
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.50
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(4-Hydroxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 25052583
3-[1-(2-Hydroxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 59317869
1-[(2,6-Dimethylphenyl)methyl]-3-propan-2-ylindole-6-carboxylic acid
CID 68183787
4-(1-Butylindol-5-yl)benzoic acid
CID 44287912
4-[1-(1-Propyl-butyl)-1H-indol-5-yl]-benzoic acid
CID 44287935
2-[4-(1-Methylindol-5-yl)phenyl]acetic acid
CID 82039897
3-[1-(3,5-Difluoro-4-hydroxyphenyl)-3-(2-pyridin-2-ylethyl)indol-5-yl]propanoic acid
CID 59317791
3-[1-(3,5-Difluoro-4-hydroxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 59317925
methyl 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methyl-4-[(2R)-1-(methylamino)propan-2-yl]phenyl]acetate
CID 90852704
Tert-butyl 1-[[3-[[2-cyclopentyl-2-[4-[(4,7-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylate
CID 123182464
3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoic acid
CID 123183113
Tert-butyl 1-[[3-[[4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate
CID 123184749

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(1-hydroxy-6-propylisoindol-2-yl)phenyl]propanoate?
The IUPAC name of tert-butyl 2-[4-(1-hydroxy-6-propylisoindol-2-yl)phenyl]propanoate (CID 90732907) is tert-butyl 2-[4-(1-hydroxy-6-propylisoindol-2-yl)phenyl]propanoate.
What is the SMILES notation for tert-butyl 2-[4-(1-hydroxy-6-propylisoindol-2-yl)phenyl]propanoate?
The canonical SMILES for tert-butyl 2-[4-(1-hydroxy-6-propylisoindol-2-yl)phenyl]propanoate is CCCc1ccc2cn(-c3ccc(C(C)C(=O)OC(C)(C)C)cc3)c(O)c2c1.
What is the InChIKey of tert-butyl 2-[4-(1-hydroxy-6-propylisoindol-2-yl)phenyl]propanoate?
The InChIKey is JFDQRVTWWPINBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO3/c1-6-7-17-8-9-19-15-25(22(26)21(19)14-17)20-12-10-18(11-13-20)16(2)23(27)28-24(3,4)5/h8-16,26H,6-7H2,1-5H3.
What are the key properties of tert-butyl 2-[4-(1-hydroxy-6-propylisoindol-2-yl)phenyl]propanoate?
tert-butyl 2-[4-(1-hydroxy-6-propylisoindol-2-yl)phenyl]propanoate has a molecular weight of 379.50 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(1-hydroxy-6-propylisoindol-2-yl)phenyl]propanoate is sourced from PubChem (CID 90732907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).