methyl (1S,2S,3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-2-phenylmethoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate

C35H34O7 — CID 12971681

IUPACmethyl (1S,2S,3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-2-phenylmethoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate
SMILESCCCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1OCc1ccccc1)[C@@H](C(=O)OC)[C@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C35H34O7/c1-4-16-39-25-12-13-26-28(18-25)33(27-14-11-24(37-2)19-30(27)40-20-22-8-6-5-7-9-22)34(35(36)38-3)32(26)23-10-15-29-31(17-23)42-21-41-29/h5-15,17-19,32-34H,4,16,20-21H2,1-3H3/t32-,33+,34-/m0/s1
InChIKeyOMIPCBYDIKKOKJ-GMTSZFNJSA-N
MW566.65 g/mol
LogP6.86
Rot. Bonds10

About methyl (1S,2S,3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-2-phenylmethoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate

methyl (1S,2S,3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-2-phenylmethoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate (PubChem CID 12971681) has the molecular formula C35H34O7 and a molecular weight of 566.65 g/mol. Its IUPAC name is methyl (1S,2S,3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-2-phenylmethoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-2-phenylmethoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate
PubChem CID12971681
Molecular FormulaC35H34O7
Molecular Weight566.65 g/mol
Exact Mass566.23
IUPAC Namemethyl (1S,2S,3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-2-phenylmethoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate
SMILESCCCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1OCc1ccccc1)[C@@H](C(=O)OC)[C@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C35H34O7/c1-4-16-39-25-12-13-26-28(18-25)33(27-14-11-24(37-2)19-30(27)40-20-22-8-6-5-7-9-22)34(35(36)38-3)32(26)23-10-15-29-31(17-23)42-21-41-29/h5-15,17-19,32-34H,4,16,20-21H2,1-3H3/t32-,33+,34-/m0/s1
InChIKeyOMIPCBYDIKKOKJ-GMTSZFNJSA-N
XLogP6.86
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.65
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (1S,2S,3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-2-phenylmethoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate
CID 18427665
(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-(carboxymethylsulfanyl)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acid
CID 18427710
1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
CID 18683607
(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-phenylmethoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 59967873
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
methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-2,3-dihydro-1H-indene-2-carboxylate
CID 59879641
(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
1-(1,3-benzodioxol-5-yl)-3-[2-(2-carboxyethyl)-4-methoxyphenyl]-5-propyl-2,3-dihydro-1H-indene-2-carboxylic acid
CID 10117929
(2R)-1-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 70129776
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
3-(1,3-benzodioxol-5-yl)-4-benzyl-1-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 70232116

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-2-phenylmethoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate?
The IUPAC name of 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) is methyl (1S,2S,3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-2-phenylmethoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-2-phenylmethoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate?
The canonical SMILES for methyl (1S,2S,3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-2-phenylmethoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate is CCCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1OCc1ccccc1)[C@@H](C(=O)OC)[C@H]2c1ccc2c(c1)OCO2.
What is the InChIKey of methyl (1S,2S,3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-2-phenylmethoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate?
The InChIKey is OMIPCBYDIKKOKJ-GMTSZFNJSA-N. The full InChI is InChI=1S/C35H34O7/c1-4-16-39-25-12-13-26-28(18-25)33(27-14-11-24(37-2)19-30(27)40-20-22-8-6-5-7-9-22)34(35(36)38-3)32(26)23-10-15-29-31(17-23)42-21-41-29/h5-15,17-19,32-34H,4,16,20-21H2,1-3H3/t32-,33+,34-/m0/s1.
What are the key properties of methyl (1S,2S,3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-2-phenylmethoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate?
methyl (1S,2S,3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-2-phenylmethoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate has a molecular weight of 566.65 g/mol, XLogP of 6.86, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-2-phenylmethoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate is sourced from PubChem (CID 12971681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).