(E)-3-[4-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1H-indol-2-yl]but-2-enoic acid

C28H35NO3 — CID 10296557

IUPAC(E)-3-[4-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1H-indol-2-yl]but-2-enoic acid
SMILESCCCCOc1c(-c2cccc3[nH]c(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C28H35NO3/c1-7-8-12-32-28-22(18(4)5)14-20(17(2)3)15-24(28)21-10-9-11-25-23(21)16-26(29-25)19(6)13-27(30)31/h9-11,13-18,29H,7-8,12H2,1-6H3,(H,30,31)/b19-13+
InChIKeyYJGWWHHHKOOYNJ-CPNJWEJPSA-N
MW433.59 g/mol
LogP7.75
Rot. Bonds9

About (E)-3-[4-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1H-indol-2-yl]but-2-enoic acid

(E)-3-[4-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1H-indol-2-yl]but-2-enoic acid (PubChem CID 10296557) has the molecular formula C28H35NO3 and a molecular weight of 433.59 g/mol. Its IUPAC name is (E)-3-[4-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1H-indol-2-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1H-indol-2-yl]but-2-enoic acid
PubChem CID10296557
Molecular FormulaC28H35NO3
Molecular Weight433.59 g/mol
Exact Mass433.26
IUPAC Name(E)-3-[4-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1H-indol-2-yl]but-2-enoic acid
SMILESCCCCOc1c(-c2cccc3[nH]c(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C28H35NO3/c1-7-8-12-32-28-22(18(4)5)14-20(17(2)3)15-24(28)21-10-9-11-25-23(21)16-26(29-25)19(6)13-27(30)31/h9-11,13-18,29H,7-8,12H2,1-6H3,(H,30,31)/b19-13+
InChIKeyYJGWWHHHKOOYNJ-CPNJWEJPSA-N
XLogP7.75
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.59
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1H-indol-2-yl]but-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1H-indol-2-yl]but-2-enoic acid (CID 10296557) is (E)-3-[4-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1H-indol-2-yl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1H-indol-2-yl]but-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1H-indol-2-yl]but-2-enoic acid is CCCCOc1c(-c2cccc3[nH]c(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C.
What is the InChIKey of (E)-3-[4-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1H-indol-2-yl]but-2-enoic acid?
The InChIKey is YJGWWHHHKOOYNJ-CPNJWEJPSA-N. The full InChI is InChI=1S/C28H35NO3/c1-7-8-12-32-28-22(18(4)5)14-20(17(2)3)15-24(28)21-10-9-11-25-23(21)16-26(29-25)19(6)13-27(30)31/h9-11,13-18,29H,7-8,12H2,1-6H3,(H,30,31)/b19-13+.
What are the key properties of (E)-3-[4-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1H-indol-2-yl]but-2-enoic acid?
(E)-3-[4-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1H-indol-2-yl]but-2-enoic acid has a molecular weight of 433.59 g/mol, XLogP of 7.75, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1H-indol-2-yl]but-2-enoic acid is sourced from PubChem (CID 10296557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).