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

C29H37NO3 — CID 10225690

IUPAC(E)-3-[3-(3,5-ditert-butyl-2-propoxyphenyl)-1H-indol-5-yl]but-2-enoic acid
SMILESCCCOc1c(-c2c[nH]c3ccc(/C(C)=C/C(=O)O)cc23)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C29H37NO3/c1-9-12-33-27-22(15-20(28(3,4)5)16-24(27)29(6,7)8)23-17-30-25-11-10-19(14-21(23)25)18(2)13-26(31)32/h10-11,13-17,30H,9,12H2,1-8H3,(H,31,32)/b18-13+
InChIKeyQWZJLIIDSHMRRC-QGOAFFKASA-N
MW447.62 g/mol
LogP7.71
Rot. Bonds6

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

(E)-3-[3-(3,5-ditert-butyl-2-propoxyphenyl)-1H-indol-5-yl]but-2-enoic acid (PubChem CID 10225690) has the molecular formula C29H37NO3 and a molecular weight of 447.62 g/mol. Its IUPAC name is (E)-3-[3-(3,5-ditert-butyl-2-propoxyphenyl)-1H-indol-5-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(3,5-ditert-butyl-2-propoxyphenyl)-1H-indol-5-yl]but-2-enoic acid
PubChem CID10225690
Molecular FormulaC29H37NO3
Molecular Weight447.62 g/mol
Exact Mass447.28
IUPAC Name(E)-3-[3-(3,5-ditert-butyl-2-propoxyphenyl)-1H-indol-5-yl]but-2-enoic acid
SMILESCCCOc1c(-c2c[nH]c3ccc(/C(C)=C/C(=O)O)cc23)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C29H37NO3/c1-9-12-33-27-22(15-20(28(3,4)5)16-24(27)29(6,7)8)23-17-30-25-11-10-19(14-21(23)25)18(2)13-26(31)32/h10-11,13-17,30H,9,12H2,1-8H3,(H,31,32)/b18-13+
InChIKeyQWZJLIIDSHMRRC-QGOAFFKASA-N
XLogP7.71
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(3,5-ditert-butyl-2-propoxyphenyl)-1H-indol-5-yl]but-2-enoic acid?
The IUPAC name of (E)-3-[3-(3,5-ditert-butyl-2-propoxyphenyl)-1H-indol-5-yl]but-2-enoic acid (CID 10225690) is (E)-3-[3-(3,5-ditert-butyl-2-propoxyphenyl)-1H-indol-5-yl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(3,5-ditert-butyl-2-propoxyphenyl)-1H-indol-5-yl]but-2-enoic acid?
The canonical SMILES for (E)-3-[3-(3,5-ditert-butyl-2-propoxyphenyl)-1H-indol-5-yl]but-2-enoic acid is CCCOc1c(-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-(3,5-ditert-butyl-2-propoxyphenyl)-1H-indol-5-yl]but-2-enoic acid?
The InChIKey is QWZJLIIDSHMRRC-QGOAFFKASA-N. The full InChI is InChI=1S/C29H37NO3/c1-9-12-33-27-22(15-20(28(3,4)5)16-24(27)29(6,7)8)23-17-30-25-11-10-19(14-21(23)25)18(2)13-26(31)32/h10-11,13-17,30H,9,12H2,1-8H3,(H,31,32)/b18-13+.
What are the key properties of (E)-3-[3-(3,5-ditert-butyl-2-propoxyphenyl)-1H-indol-5-yl]but-2-enoic acid?
(E)-3-[3-(3,5-ditert-butyl-2-propoxyphenyl)-1H-indol-5-yl]but-2-enoic acid has a molecular weight of 447.62 g/mol, XLogP of 7.71, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3,5-ditert-butyl-2-propoxyphenyl)-1H-indol-5-yl]but-2-enoic acid is sourced from PubChem (CID 10225690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).