(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

C31H38N2O8 — CID 131722234

About (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

(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 (PubChem CID 131722234) has the molecular formula C31H38N2O8 and a molecular weight of 566.65 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 131722234
• Molecular Formula: C31H38N2O8
• Molecular Weight: 566.65 g/mol
• Exact Mass: 566.26
• IUPAC Name: (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
• SMILES: CCCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1OC(C)O)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2.NCCN
• InChI: InChI=1S/C29H30O8.C2H8N2/c1-4-11-34-19-7-8-20-22(13-19)27(21-9-6-18(33-3)14-24(21)37-16(2)30)28(29(31)32)26(20)17-5-10-23-25(12-17)36-15-35-23;3-1-2-4/h5-10,12-14,16,26-28,30H,4,11,15H2,1-3H3,(H,31,32);1-4H2/t16?,26-,27+,28+;/m0./s1
• InChIKey: IBHXDXITYPALOB-AOBCLRMASA-N
• XLogP: 3.81
• TPSA: 155.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.65
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1OC(C)O)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2.NCCN.

What is the InChIKey of (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?

The InChIKey is IBHXDXITYPALOB-AOBCLRMASA-N. The full InChI is InChI=1S/C29H30O8.C2H8N2/c1-4-11-34-19-7-8-20-22(13-19)27(21-9-6-18(33-3)14-24(21)37-16(2)30)28(29(31)32)26(20)17-5-10-23-25(12-17)36-15-35-23;3-1-2-4/h5-10,12-14,16,26-28,30H,4,11,15H2,1-3H3,(H,31,32);1-4H2/t16?,26-,27+,28+;/m0./s1.

What are the key properties of (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?

(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 has a molecular weight of 566.65 g/mol, XLogP of 3.81, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 131722234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).