(E)-3-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(4-ethyl-3,5-dimethoxyphenyl)-3-hydroxypropyl]pyrrol-3-yl]prop-2-enoic acid

C30H35NO5 — CID 66862970

About (E)-3-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(4-ethyl-3,5-dimethoxyphenyl)-3-hydroxypropyl]pyrrol-3-yl]prop-2-enoic acid

(E)-3-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(4-ethyl-3,5-dimethoxyphenyl)-3-hydroxypropyl]pyrrol-3-yl]prop-2-enoic acid (PubChem CID 66862970) has the molecular formula C30H35NO5 and a molecular weight of 489.61 g/mol. Its IUPAC name is (E)-3-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(4-ethyl-3,5-dimethoxyphenyl)-3-hydroxypropyl]pyrrol-3-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(4-ethyl-3,5-dimethoxyphenyl)-3-hydroxypropyl]pyrrol-3-yl]prop-2-enoic acid
• PubChem CID: 66862970
• Molecular Formula: C30H35NO5
• Molecular Weight: 489.61 g/mol
• Exact Mass: 489.25
• IUPAC Name: (E)-3-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(4-ethyl-3,5-dimethoxyphenyl)-3-hydroxypropyl]pyrrol-3-yl]prop-2-enoic acid
• SMILES: CCc1c(OC)cc([C@@H](O)[C@@H](CC2Cc3ccccc3C2)Cn2ccc(/C=C/C(=O)O)c2)cc1OC
• InChI: InChI=1S/C30H35NO5/c1-4-26-27(35-2)16-24(17-28(26)36-3)30(34)25(15-21-13-22-7-5-6-8-23(22)14-21)19-31-12-11-20(18-31)9-10-29(32)33/h5-12,16-18,21,25,30,34H,4,13-15,19H2,1-3H3,(H,32,33)/b10-9+/t25-,30+/m0/s1
• InChIKey: PEHUNTVIASDIAQ-PDAVGEHFSA-N
• XLogP: 5.32
• TPSA: 80.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.61
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(4-ethyl-3,5-dimethoxyphenyl)-3-hydroxypropyl]pyrrol-3-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(4-ethyl-3,5-dimethoxyphenyl)-3-hydroxypropyl]pyrrol-3-yl]prop-2-enoic acid (CID 66862970) is (E)-3-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(4-ethyl-3,5-dimethoxyphenyl)-3-hydroxypropyl]pyrrol-3-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(4-ethyl-3,5-dimethoxyphenyl)-3-hydroxypropyl]pyrrol-3-yl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(4-ethyl-3,5-dimethoxyphenyl)-3-hydroxypropyl]pyrrol-3-yl]prop-2-enoic acid is CCc1c(OC)cc([C@@H](O)[C@@H](CC2Cc3ccccc3C2)Cn2ccc(/C=C/C(=O)O)c2)cc1OC.

What is the InChIKey of (E)-3-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(4-ethyl-3,5-dimethoxyphenyl)-3-hydroxypropyl]pyrrol-3-yl]prop-2-enoic acid?

The InChIKey is PEHUNTVIASDIAQ-PDAVGEHFSA-N. The full InChI is InChI=1S/C30H35NO5/c1-4-26-27(35-2)16-24(17-28(26)36-3)30(34)25(15-21-13-22-7-5-6-8-23(22)14-21)19-31-12-11-20(18-31)9-10-29(32)33/h5-12,16-18,21,25,30,34H,4,13-15,19H2,1-3H3,(H,32,33)/b10-9+/t25-,30+/m0/s1.

What are the key properties of (E)-3-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(4-ethyl-3,5-dimethoxyphenyl)-3-hydroxypropyl]pyrrol-3-yl]prop-2-enoic acid?

(E)-3-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(4-ethyl-3,5-dimethoxyphenyl)-3-hydroxypropyl]pyrrol-3-yl]prop-2-enoic acid has a molecular weight of 489.61 g/mol, XLogP of 5.32, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(4-ethyl-3,5-dimethoxyphenyl)-3-hydroxypropyl]pyrrol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 66862970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).