2-[1-[(2R,3S)-3-(4-chloro-3,5-dimethoxyphenyl)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxypropyl]pyrrol-3-yl]acetic acid

C27H30ClNO5 — CID 66862051

About 2-[1-[(2R,3S)-3-(4-chloro-3,5-dimethoxyphenyl)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxypropyl]pyrrol-3-yl]acetic acid

2-[1-[(2R,3S)-3-(4-chloro-3,5-dimethoxyphenyl)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxypropyl]pyrrol-3-yl]acetic acid (PubChem CID 66862051) has the molecular formula C27H30ClNO5 and a molecular weight of 483.99 g/mol. Its IUPAC name is 2-[1-[(2R,3S)-3-(4-chloro-3,5-dimethoxyphenyl)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxypropyl]pyrrol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[(2R,3S)-3-(4-chloro-3,5-dimethoxyphenyl)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxypropyl]pyrrol-3-yl]acetic acid
• PubChem CID: 66862051
• Molecular Formula: C27H30ClNO5
• Molecular Weight: 483.99 g/mol
• Exact Mass: 483.18
• IUPAC Name: 2-[1-[(2R,3S)-3-(4-chloro-3,5-dimethoxyphenyl)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxypropyl]pyrrol-3-yl]acetic acid
• SMILES: COc1cc([C@@H](O)[C@H](CC2Cc3ccccc3C2)Cn2ccc(CC(=O)O)c2)cc(OC)c1Cl
• InChI: InChI=1S/C27H30ClNO5/c1-33-23-13-21(14-24(34-2)26(23)28)27(32)22(16-29-8-7-17(15-29)12-25(30)31)11-18-9-19-5-3-4-6-20(19)10-18/h3-8,13-15,18,22,27,32H,9-12,16H2,1-2H3,(H,30,31)/t22-,27-/m1/s1
• InChIKey: IHOUUYPWZGVLIP-AJTFRIOCSA-N
• XLogP: 4.94
• TPSA: 80.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.99
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[1-[(2R,3S)-3-(4-chloro-3,5-dimethoxyphenyl)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxypropyl]pyrrol-3-yl]acetic acid (CID 66862051) is 2-[1-[(2R,3S)-3-(4-chloro-3,5-dimethoxyphenyl)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxypropyl]pyrrol-3-yl]acetic acid.

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

The canonical SMILES for 2-[1-[(2R,3S)-3-(4-chloro-3,5-dimethoxyphenyl)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxypropyl]pyrrol-3-yl]acetic acid is COc1cc([C@@H](O)[C@H](CC2Cc3ccccc3C2)Cn2ccc(CC(=O)O)c2)cc(OC)c1Cl.

What is the InChIKey of 2-[1-[(2R,3S)-3-(4-chloro-3,5-dimethoxyphenyl)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxypropyl]pyrrol-3-yl]acetic acid?

The InChIKey is IHOUUYPWZGVLIP-AJTFRIOCSA-N. The full InChI is InChI=1S/C27H30ClNO5/c1-33-23-13-21(14-24(34-2)26(23)28)27(32)22(16-29-8-7-17(15-29)12-25(30)31)11-18-9-19-5-3-4-6-20(19)10-18/h3-8,13-15,18,22,27,32H,9-12,16H2,1-2H3,(H,30,31)/t22-,27-/m1/s1.

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

2-[1-[(2R,3S)-3-(4-chloro-3,5-dimethoxyphenyl)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxypropyl]pyrrol-3-yl]acetic acid has a molecular weight of 483.99 g/mol, XLogP of 4.94, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2R,3S)-3-(4-chloro-3,5-dimethoxyphenyl)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxypropyl]pyrrol-3-yl]acetic acid is sourced from PubChem (CID 66862051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).