2-[3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]phenyl]acetic acid

C34H35ClN4O4 — CID 118394987

About 2-[3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]phenyl]acetic acid

2-[3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]phenyl]acetic acid (PubChem CID 118394987) has the molecular formula C34H35ClN4O4 and a molecular weight of 599.13 g/mol. Its IUPAC name is 2-[3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]phenyl]acetic acid
• PubChem CID: 118394987
• Molecular Formula: C34H35ClN4O4
• Molecular Weight: 599.13 g/mol
• Exact Mass: 598.23
• IUPAC Name: 2-[3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]phenyl]acetic acid
• SMILES: Cc1cc(OCCCc2c(C(=O)Nc3cccc(CC(=O)O)c3)[nH]c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
• InChI: InChI=1S/C34H35ClN4O4/c1-19-15-25(16-20(2)31(19)35)43-14-8-13-27-26-11-7-12-28(30-21(3)38-39(5)22(30)4)32(26)37-33(27)34(42)36-24-10-6-9-23(17-24)18-29(40)41/h6-7,9-12,15-17,37H,8,13-14,18H2,1-5H3,(H,36,42)(H,40,41)
• InChIKey: LWMIXKRQYJFKBN-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 109.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.13
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]phenyl]acetic acid?

The IUPAC name of 2-[3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]phenyl]acetic acid (CID 118394987) is 2-[3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]phenyl]acetic acid.

What is the SMILES notation for 2-[3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]phenyl]acetic acid?

The canonical SMILES for 2-[3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]phenyl]acetic acid is Cc1cc(OCCCc2c(C(=O)Nc3cccc(CC(=O)O)c3)[nH]c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl.

What is the InChIKey of 2-[3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]phenyl]acetic acid?

The InChIKey is LWMIXKRQYJFKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClN4O4/c1-19-15-25(16-20(2)31(19)35)43-14-8-13-27-26-11-7-12-28(30-21(3)38-39(5)22(30)4)32(26)37-33(27)34(42)36-24-10-6-9-23(17-24)18-29(40)41/h6-7,9-12,15-17,37H,8,13-14,18H2,1-5H3,(H,36,42)(H,40,41).

What are the key properties of 2-[3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]phenyl]acetic acid?

2-[3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]phenyl]acetic acid has a molecular weight of 599.13 g/mol, XLogP of 7.35, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 118394987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).