2-[4,7-dichloro-3-[1-(4-propan-2-yloxycyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid

C23H26Cl2N2O5S — CID 70640058

About 2-[4,7-dichloro-3-[1-(4-propan-2-yloxycyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid

2-[4,7-dichloro-3-[1-(4-propan-2-yloxycyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid (PubChem CID 70640058) has the molecular formula C23H26Cl2N2O5S and a molecular weight of 513.44 g/mol. Its IUPAC name is 2-[4,7-dichloro-3-[1-(4-propan-2-yloxycyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-dichloro-3-[1-(4-propan-2-yloxycyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid
• PubChem CID: 70640058
• Molecular Formula: C23H26Cl2N2O5S
• Molecular Weight: 513.44 g/mol
• Exact Mass: 512.09
• IUPAC Name: 2-[4,7-dichloro-3-[1-(4-propan-2-yloxycyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid
• SMILES: CC(C)OC1=CCC(S(=O)(=O)N2CCC(c3cn(CC(=O)O)c4c(Cl)ccc(Cl)c34)C2)C=C1
• InChI: InChI=1S/C23H26Cl2N2O5S/c1-14(2)32-16-3-5-17(6-4-16)33(30,31)27-10-9-15(11-27)18-12-26(13-21(28)29)23-20(25)8-7-19(24)22(18)23/h3-5,7-8,12,14-15,17H,6,9-11,13H2,1-2H3,(H,28,29)
• InChIKey: UXIIORNSJZVDHQ-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 88.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.44
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-dichloro-3-[1-(4-propan-2-yloxycyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid?

The IUPAC name of 2-[4,7-dichloro-3-[1-(4-propan-2-yloxycyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid (CID 70640058) is 2-[4,7-dichloro-3-[1-(4-propan-2-yloxycyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7-dichloro-3-[1-(4-propan-2-yloxycyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-dichloro-3-[1-(4-propan-2-yloxycyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid is CC(C)OC1=CCC(S(=O)(=O)N2CCC(c3cn(CC(=O)O)c4c(Cl)ccc(Cl)c34)C2)C=C1.

What is the InChIKey of 2-[4,7-dichloro-3-[1-(4-propan-2-yloxycyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid?

The InChIKey is UXIIORNSJZVDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2O5S/c1-14(2)32-16-3-5-17(6-4-16)33(30,31)27-10-9-15(11-27)18-12-26(13-21(28)29)23-20(25)8-7-19(24)22(18)23/h3-5,7-8,12,14-15,17H,6,9-11,13H2,1-2H3,(H,28,29).

What are the key properties of 2-[4,7-dichloro-3-[1-(4-propan-2-yloxycyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid?

2-[4,7-dichloro-3-[1-(4-propan-2-yloxycyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid has a molecular weight of 513.44 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-dichloro-3-[1-(4-propan-2-yloxycyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid is sourced from PubChem (CID 70640058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).