(E)-3-[3-(2-butoxy-3,5-ditert-butylphenyl)-1H-indol-5-yl]but-2-enoic acid

C30H39NO3 — CID 10276434

IUPAC(E)-3-[3-(2-butoxy-3,5-ditert-butylphenyl)-1H-indol-5-yl]but-2-enoic acid
SMILESCCCCOc1c(-c2c[nH]c3ccc(/C(C)=C/C(=O)O)cc23)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C30H39NO3/c1-9-10-13-34-28-23(16-21(29(3,4)5)17-25(28)30(6,7)8)24-18-31-26-12-11-20(15-22(24)26)19(2)14-27(32)33/h11-12,14-18,31H,9-10,13H2,1-8H3,(H,32,33)/b19-14+
InChIKeyCATUIEOZAVGOQU-XMHGGMMESA-N
MW461.65 g/mol
LogP8.10
Rot. Bonds7

About (E)-3-[3-(2-butoxy-3,5-ditert-butylphenyl)-1H-indol-5-yl]but-2-enoic acid

(E)-3-[3-(2-butoxy-3,5-ditert-butylphenyl)-1H-indol-5-yl]but-2-enoic acid (PubChem CID 10276434) has the molecular formula C30H39NO3 and a molecular weight of 461.65 g/mol. Its IUPAC name is (E)-3-[3-(2-butoxy-3,5-ditert-butylphenyl)-1H-indol-5-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(2-butoxy-3,5-ditert-butylphenyl)-1H-indol-5-yl]but-2-enoic acid
PubChem CID10276434
Molecular FormulaC30H39NO3
Molecular Weight461.65 g/mol
Exact Mass461.29
IUPAC Name(E)-3-[3-(2-butoxy-3,5-ditert-butylphenyl)-1H-indol-5-yl]but-2-enoic acid
SMILESCCCCOc1c(-c2c[nH]c3ccc(/C(C)=C/C(=O)O)cc23)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C30H39NO3/c1-9-10-13-34-28-23(16-21(29(3,4)5)17-25(28)30(6,7)8)24-18-31-26-12-11-20(15-22(24)26)19(2)14-27(32)33/h11-12,14-18,31H,9-10,13H2,1-8H3,(H,32,33)/b19-14+
InChIKeyCATUIEOZAVGOQU-XMHGGMMESA-N
XLogP8.10
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 58.10
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-[3-(2-butoxy-3,5-ditert-butylphenyl)-1H-indol-5-yl]but-2-enoic acid?
The IUPAC name of (E)-3-[3-(2-butoxy-3,5-ditert-butylphenyl)-1H-indol-5-yl]but-2-enoic acid (CID 10276434) is (E)-3-[3-(2-butoxy-3,5-ditert-butylphenyl)-1H-indol-5-yl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(2-butoxy-3,5-ditert-butylphenyl)-1H-indol-5-yl]but-2-enoic acid?
The canonical SMILES for (E)-3-[3-(2-butoxy-3,5-ditert-butylphenyl)-1H-indol-5-yl]but-2-enoic acid is CCCCOc1c(-c2c[nH]c3ccc(/C(C)=C/C(=O)O)cc23)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of (E)-3-[3-(2-butoxy-3,5-ditert-butylphenyl)-1H-indol-5-yl]but-2-enoic acid?
The InChIKey is CATUIEOZAVGOQU-XMHGGMMESA-N. The full InChI is InChI=1S/C30H39NO3/c1-9-10-13-34-28-23(16-21(29(3,4)5)17-25(28)30(6,7)8)24-18-31-26-12-11-20(15-22(24)26)19(2)14-27(32)33/h11-12,14-18,31H,9-10,13H2,1-8H3,(H,32,33)/b19-14+.
What are the key properties of (E)-3-[3-(2-butoxy-3,5-ditert-butylphenyl)-1H-indol-5-yl]but-2-enoic acid?
(E)-3-[3-(2-butoxy-3,5-ditert-butylphenyl)-1H-indol-5-yl]but-2-enoic acid has a molecular weight of 461.65 g/mol, XLogP of 8.10, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2-butoxy-3,5-ditert-butylphenyl)-1H-indol-5-yl]but-2-enoic acid is sourced from PubChem (CID 10276434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).