2-[(3R)-5-acetyl-4-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid

C24H26ClNO5S — CID 142970766

About 2-[(3R)-5-acetyl-4-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid

2-[(3R)-5-acetyl-4-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid (PubChem CID 142970766) has the molecular formula C24H26ClNO5S and a molecular weight of 475.99 g/mol. Its IUPAC name is 2-[(3R)-5-acetyl-4-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R)-5-acetyl-4-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid
• PubChem CID: 142970766
• Molecular Formula: C24H26ClNO5S
• Molecular Weight: 475.99 g/mol
• Exact Mass: 475.12
• IUPAC Name: 2-[(3R)-5-acetyl-4-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid
• SMILES: C=C/C(Cl)=C\C=C(/C)Cn1c2c(c3cc(S(C)(=O)=O)cc(C(C)=O)c31)CC[C@@H]2CC(=O)O
• InChI: InChI=1S/C24H26ClNO5S/c1-5-17(25)8-6-14(2)13-26-23-16(10-22(28)29)7-9-19(23)21-12-18(32(4,30)31)11-20(15(3)27)24(21)26/h5-6,8,11-12,16H,1,7,9-10,13H2,2-4H3,(H,28,29)/b14-6+,17-8+/t16-/m1/s1
• InChIKey: MLHBKQXDJMMQED-OTHJGUJOSA-N
• XLogP: 5.01
• TPSA: 93.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.99
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-5-acetyl-4-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid?

The IUPAC name of 2-[(3R)-5-acetyl-4-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid (CID 142970766) is 2-[(3R)-5-acetyl-4-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R)-5-acetyl-4-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid?

The canonical SMILES for 2-[(3R)-5-acetyl-4-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid is C=C/C(Cl)=C\C=C(/C)Cn1c2c(c3cc(S(C)(=O)=O)cc(C(C)=O)c31)CC[C@@H]2CC(=O)O.

What is the InChIKey of 2-[(3R)-5-acetyl-4-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid?

The InChIKey is MLHBKQXDJMMQED-OTHJGUJOSA-N. The full InChI is InChI=1S/C24H26ClNO5S/c1-5-17(25)8-6-14(2)13-26-23-16(10-22(28)29)7-9-19(23)21-12-18(32(4,30)31)11-20(15(3)27)24(21)26/h5-6,8,11-12,16H,1,7,9-10,13H2,2-4H3,(H,28,29)/b14-6+,17-8+/t16-/m1/s1.

What are the key properties of 2-[(3R)-5-acetyl-4-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid?

2-[(3R)-5-acetyl-4-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid has a molecular weight of 475.99 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-5-acetyl-4-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid is sourced from PubChem (CID 142970766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).