2-[(3R)-6-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-4-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

C25H26N2O4 — CID 67249209

About 2-[(3R)-6-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-4-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

2-[(3R)-6-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-4-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (PubChem CID 67249209) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-[(3R)-6-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-4-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R)-6-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-4-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
• PubChem CID: 67249209
• Molecular Formula: C25H26N2O4
• Molecular Weight: 418.49 g/mol
• Exact Mass: 418.19
• IUPAC Name: 2-[(3R)-6-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-4-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
• SMILES: Cc1c2n(c3ccc(OCc4ccc(OC(C)C)c(C#N)c4)cc13)CC[C@@H]2CC(=O)O
• InChI: InChI=1S/C25H26N2O4/c1-15(2)31-23-7-4-17(10-19(23)13-26)14-30-20-5-6-22-21(12-20)16(3)25-18(11-24(28)29)8-9-27(22)25/h4-7,10,12,15,18H,8-9,11,14H2,1-3H3,(H,28,29)/t18-/m1/s1
• InChIKey: XVAKSXTWMLJFSC-GOSISDBHSA-N
• XLogP: 5.15
• TPSA: 84.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.49
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-6-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-4-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?

The IUPAC name of 2-[(3R)-6-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-4-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (CID 67249209) is 2-[(3R)-6-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-4-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R)-6-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-4-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?

The canonical SMILES for 2-[(3R)-6-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-4-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is Cc1c2n(c3ccc(OCc4ccc(OC(C)C)c(C#N)c4)cc13)CC[C@@H]2CC(=O)O.

What is the InChIKey of 2-[(3R)-6-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-4-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?

The InChIKey is XVAKSXTWMLJFSC-GOSISDBHSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-15(2)31-23-7-4-17(10-19(23)13-26)14-30-20-5-6-22-21(12-20)16(3)25-18(11-24(28)29)8-9-27(22)25/h4-7,10,12,15,18H,8-9,11,14H2,1-3H3,(H,28,29)/t18-/m1/s1.

What are the key properties of 2-[(3R)-6-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-4-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?

2-[(3R)-6-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-4-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid has a molecular weight of 418.49 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-6-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-4-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is sourced from PubChem (CID 67249209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).