(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-5-methyl-3-[2-[(methylideneamino)methoxy]phenyl]-2,3-dihydro-1H-indene-2-carboxylic acid

C26H23NO5 — CID 163476088

About (1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-5-methyl-3-[2-[(methylideneamino)methoxy]phenyl]-2,3-dihydro-1H-indene-2-carboxylic acid

(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-5-methyl-3-[2-[(methylideneamino)methoxy]phenyl]-2,3-dihydro-1H-indene-2-carboxylic acid (PubChem CID 163476088) has the molecular formula C26H23NO5 and a molecular weight of 429.47 g/mol. Its IUPAC name is (1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-5-methyl-3-[2-[(methylideneamino)methoxy]phenyl]-2,3-dihydro-1H-indene-2-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-5-methyl-3-[2-[(methylideneamino)methoxy]phenyl]-2,3-dihydro-1H-indene-2-carboxylic acid
• PubChem CID: 163476088
• Molecular Formula: C26H23NO5
• Molecular Weight: 429.47 g/mol
• Exact Mass: 429.16
• IUPAC Name: (1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-5-methyl-3-[2-[(methylideneamino)methoxy]phenyl]-2,3-dihydro-1H-indene-2-carboxylic acid
• SMILES: C=NCOc1ccccc1[C@@H]1c2cc(C)ccc2[C@H](c2ccc3c(c2)OCO3)[C@H]1C(=O)O
• InChI: InChI=1S/C26H23NO5/c1-15-7-9-17-19(11-15)24(18-5-3-4-6-20(18)30-13-27-2)25(26(28)29)23(17)16-8-10-21-22(12-16)32-14-31-21/h3-12,23-25H,2,13-14H2,1H3,(H,28,29)/t23-,24+,25+/m0/s1
• InChIKey: BDBXJADOJZNVKZ-ISJGIBHGSA-N
• XLogP: 4.74
• TPSA: 77.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.47
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-5-methyl-3-[2-[(methylideneamino)methoxy]phenyl]-2,3-dihydro-1H-indene-2-carboxylic acid?

The IUPAC name of (1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-5-methyl-3-[2-[(methylideneamino)methoxy]phenyl]-2,3-dihydro-1H-indene-2-carboxylic acid (CID 163476088) is (1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-5-methyl-3-[2-[(methylideneamino)methoxy]phenyl]-2,3-dihydro-1H-indene-2-carboxylic acid.

What is the SMILES notation for (1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-5-methyl-3-[2-[(methylideneamino)methoxy]phenyl]-2,3-dihydro-1H-indene-2-carboxylic acid?

The canonical SMILES for (1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-5-methyl-3-[2-[(methylideneamino)methoxy]phenyl]-2,3-dihydro-1H-indene-2-carboxylic acid is C=NCOc1ccccc1[C@@H]1c2cc(C)ccc2[C@H](c2ccc3c(c2)OCO3)[C@H]1C(=O)O.

What is the InChIKey of (1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-5-methyl-3-[2-[(methylideneamino)methoxy]phenyl]-2,3-dihydro-1H-indene-2-carboxylic acid?

The InChIKey is BDBXJADOJZNVKZ-ISJGIBHGSA-N. The full InChI is InChI=1S/C26H23NO5/c1-15-7-9-17-19(11-15)24(18-5-3-4-6-20(18)30-13-27-2)25(26(28)29)23(17)16-8-10-21-22(12-16)32-14-31-21/h3-12,23-25H,2,13-14H2,1H3,(H,28,29)/t23-,24+,25+/m0/s1.

What are the key properties of (1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-5-methyl-3-[2-[(methylideneamino)methoxy]phenyl]-2,3-dihydro-1H-indene-2-carboxylic acid?

(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-5-methyl-3-[2-[(methylideneamino)methoxy]phenyl]-2,3-dihydro-1H-indene-2-carboxylic acid has a molecular weight of 429.47 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-5-methyl-3-[2-[(methylideneamino)methoxy]phenyl]-2,3-dihydro-1H-indene-2-carboxylic acid is sourced from PubChem (CID 163476088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).