2-[2-ethyl-3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]indol-1-yl]acetic acid

C27H35N3O2 — CID 67842032

IUPAC2-[2-ethyl-3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]indol-1-yl]acetic acid
SMILESCCc1c(CCN2CCN(c3ccccc3C(C)C)CC2)c2ccccc2n1CC(=O)O
InChIInChI=1S/C27H35N3O2/c1-4-24-23(22-10-6-8-12-26(22)30(24)19-27(31)32)13-14-28-15-17-29(18-16-28)25-11-7-5-9-21(25)20(2)3/h5-12,20H,4,13-19H2,1-3H3,(H,31,32)
InChIKeyAPMMBQFMXVHCCX-UHFFFAOYSA-N
MW433.60 g/mol
LogP4.78
Rot. Bonds8

About 2-[2-ethyl-3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]indol-1-yl]acetic acid

2-[2-ethyl-3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]indol-1-yl]acetic acid (PubChem CID 67842032) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 2-[2-ethyl-3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-ethyl-3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]indol-1-yl]acetic acid
PubChem CID67842032
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Name2-[2-ethyl-3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]indol-1-yl]acetic acid
SMILESCCc1c(CCN2CCN(c3ccccc3C(C)C)CC2)c2ccccc2n1CC(=O)O
InChIInChI=1S/C27H35N3O2/c1-4-24-23(22-10-6-8-12-26(22)30(24)19-27(31)32)13-14-28-15-17-29(18-16-28)25-11-7-5-9-21(25)20(2)3/h5-12,20H,4,13-19H2,1-3H3,(H,31,32)
InChIKeyAPMMBQFMXVHCCX-UHFFFAOYSA-N
XLogP4.78
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[2-ethyl-3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]indol-1-yl]acetic acid (CID 67842032) is 2-[2-ethyl-3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-ethyl-3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[2-ethyl-3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]indol-1-yl]acetic acid is CCc1c(CCN2CCN(c3ccccc3C(C)C)CC2)c2ccccc2n1CC(=O)O.
What is the InChIKey of 2-[2-ethyl-3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]indol-1-yl]acetic acid?
The InChIKey is APMMBQFMXVHCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-4-24-23(22-10-6-8-12-26(22)30(24)19-27(31)32)13-14-28-15-17-29(18-16-28)25-11-7-5-9-21(25)20(2)3/h5-12,20H,4,13-19H2,1-3H3,(H,31,32).
What are the key properties of 2-[2-ethyl-3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]indol-1-yl]acetic acid?
2-[2-ethyl-3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]indol-1-yl]acetic acid has a molecular weight of 433.60 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]indol-1-yl]acetic acid is sourced from PubChem (CID 67842032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).