1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethylsulfanyl)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acid

C29H28O8S — CID 18427710

IUPAC1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethylsulfanyl)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESCCCOc1ccc2c(c1)C(c1ccc(OC)cc1SCC(=O)O)C(C(=O)O)C2c1ccc2c(c1)OCO2
InChIInChI=1S/C29H28O8S/c1-3-10-35-18-6-7-19-21(12-18)27(20-8-5-17(34-2)13-24(20)38-14-25(30)31)28(29(32)33)26(19)16-4-9-22-23(11-16)37-15-36-22/h4-9,11-13,26-28H,3,10,14-15H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyFEPHRUQFSGLNHQ-UHFFFAOYSA-N
MW536.60 g/mol
LogP5.37
Rot. Bonds10

About 1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethylsulfanyl)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acid

1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethylsulfanyl)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acid (PubChem CID 18427710) has the molecular formula C29H28O8S and a molecular weight of 536.60 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethylsulfanyl)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethylsulfanyl)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acid
PubChem CID18427710
Molecular FormulaC29H28O8S
Molecular Weight536.60 g/mol
Exact Mass536.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethylsulfanyl)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESCCCOc1ccc2c(c1)C(c1ccc(OC)cc1SCC(=O)O)C(C(=O)O)C2c1ccc2c(c1)OCO2
InChIInChI=1S/C29H28O8S/c1-3-10-35-18-6-7-19-21(12-18)27(20-8-5-17(34-2)13-24(20)38-14-25(30)31)28(29(32)33)26(19)16-4-9-22-23(11-16)37-15-36-22/h4-9,11-13,26-28H,3,10,14-15H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyFEPHRUQFSGLNHQ-UHFFFAOYSA-N
XLogP5.37
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-[2-(1-hydroxyethoxy)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acid;ethane-1,2-diamine
CID 131722234
1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate
CID 18427665
methyl (1S,2S,3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-2-phenylmethoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate
CID 12971681
(2R)-1-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 70129776
1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
CID 18683607
1-(1,3-benzodioxol-5-yl)-3-[2-(2-carboxyethyl)-4-methoxyphenyl]-5-propyl-2,3-dihydro-1H-indene-2-carboxylic acid
CID 10117929
(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-5-[[5-[[(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-2-carboxy-3-[2-(carboxymethoxy)-4-methoxyphenyl]-2,3-dihydro-1H-inden-5-yl]amino]-5-oxopentanoyl]amino]-3-[2-(carboxymethoxy)-4-methoxyphenyl]-2,3-dihydro-1H-indene-2-carboxylic acid
CID 142007873
2-[1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-2-(methoxymethoxy)phenyl]-5-propoxy-2,3-dihydro-1H-inden-2-yl]acetonitrile
CID 86752128
3-(1,3-benzodioxol-5-yl)-4-benzyl-1-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 70232116
(5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-[2-[(2R)-2-carboxypropyl]-4-methoxyphenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid
CID 124562382
4-(1,3-benzodioxol-5-yl)-2-[4-methoxy-2-(2-methoxyethoxy)phenyl]-1-methylpyrrolidine-3-carboxylic acid
CID 87828309
2-[(1R,3R)-1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-ethoxy-1,3-dihydroisoindol-2-yl]acetic acid
CID 10391968

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethylsulfanyl)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acid?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethylsulfanyl)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acid (CID 18427710) is 1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethylsulfanyl)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethylsulfanyl)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acid?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethylsulfanyl)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acid is CCCOc1ccc2c(c1)C(c1ccc(OC)cc1SCC(=O)O)C(C(=O)O)C2c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethylsulfanyl)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acid?
The InChIKey is FEPHRUQFSGLNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O8S/c1-3-10-35-18-6-7-19-21(12-18)27(20-8-5-17(34-2)13-24(20)38-14-25(30)31)28(29(32)33)26(19)16-4-9-22-23(11-16)37-15-36-22/h4-9,11-13,26-28H,3,10,14-15H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethylsulfanyl)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acid?
1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethylsulfanyl)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acid has a molecular weight of 536.60 g/mol, XLogP of 5.37, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethylsulfanyl)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acid is sourced from PubChem (CID 18427710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).