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

C29H37NO3 — CID 10225689

IUPAC(E)-3-[3-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1-methylindol-5-yl]but-2-enoic acid
SMILESCCCCOc1c(-c2cn(C)c3ccc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C29H37NO3/c1-8-9-12-33-29-23(19(4)5)15-22(18(2)3)16-25(29)26-17-30(7)27-11-10-21(14-24(26)27)20(6)13-28(31)32/h10-11,13-19H,8-9,12H2,1-7H3,(H,31,32)/b20-13+
InChIKeyVVRKVTWLLQOKMZ-DEDYPNTBSA-N
MW447.62 g/mol
LogP7.76
Rot. Bonds9

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

(E)-3-[3-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1-methylindol-5-yl]but-2-enoic acid (PubChem CID 10225689) has the molecular formula C29H37NO3 and a molecular weight of 447.62 g/mol. Its IUPAC name is (E)-3-[3-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1-methylindol-5-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1-methylindol-5-yl]but-2-enoic acid
PubChem CID10225689
Molecular FormulaC29H37NO3
Molecular Weight447.62 g/mol
Exact Mass447.28
IUPAC Name(E)-3-[3-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1-methylindol-5-yl]but-2-enoic acid
SMILESCCCCOc1c(-c2cn(C)c3ccc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C29H37NO3/c1-8-9-12-33-29-23(19(4)5)15-22(18(2)3)16-25(29)26-17-30(7)27-11-10-21(14-24(26)27)20(6)13-28(31)32/h10-11,13-19H,8-9,12H2,1-7H3,(H,31,32)/b20-13+
InChIKeyVVRKVTWLLQOKMZ-DEDYPNTBSA-N
XLogP7.76
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-di(propan-2-yl)phenyl]-1-methylindol-5-yl]but-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1-methylindol-5-yl]but-2-enoic acid (CID 10225689) is (E)-3-[3-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1-methylindol-5-yl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1-methylindol-5-yl]but-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1-methylindol-5-yl]but-2-enoic acid is CCCCOc1c(-c2cn(C)c3ccc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C.
What is the InChIKey of (E)-3-[3-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1-methylindol-5-yl]but-2-enoic acid?
The InChIKey is VVRKVTWLLQOKMZ-DEDYPNTBSA-N. The full InChI is InChI=1S/C29H37NO3/c1-8-9-12-33-29-23(19(4)5)15-22(18(2)3)16-25(29)26-17-30(7)27-11-10-21(14-24(26)27)20(6)13-28(31)32/h10-11,13-19H,8-9,12H2,1-7H3,(H,31,32)/b20-13+.
What are the key properties of (E)-3-[3-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1-methylindol-5-yl]but-2-enoic acid?
(E)-3-[3-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1-methylindol-5-yl]but-2-enoic acid has a molecular weight of 447.62 g/mol, XLogP of 7.76, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1-methylindol-5-yl]but-2-enoic acid is sourced from PubChem (CID 10225689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).