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

C28H35NO3 — CID 10274512

IUPAC(E)-3-[3-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1H-indol-5-yl]but-2-enoic acid
SMILESCCCCOc1c(-c2c[nH]c3ccc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C28H35NO3/c1-7-8-11-32-28-22(18(4)5)14-21(17(2)3)15-24(28)25-16-29-26-10-9-20(13-23(25)26)19(6)12-27(30)31/h9-10,12-18,29H,7-8,11H2,1-6H3,(H,30,31)/b19-12+
InChIKeyXOYJNOXXJQMGGK-XDHOZWIPSA-N
MW433.59 g/mol
LogP7.75
Rot. Bonds9

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

(E)-3-[3-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1H-indol-5-yl]but-2-enoic acid (PubChem CID 10274512) has the molecular formula C28H35NO3 and a molecular weight of 433.59 g/mol. Its IUPAC name is (E)-3-[3-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1H-indol-5-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1H-indol-5-yl]but-2-enoic acid
PubChem CID10274512
Molecular FormulaC28H35NO3
Molecular Weight433.59 g/mol
Exact Mass433.26
IUPAC Name(E)-3-[3-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1H-indol-5-yl]but-2-enoic acid
SMILESCCCCOc1c(-c2c[nH]c3ccc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C28H35NO3/c1-7-8-11-32-28-22(18(4)5)14-21(17(2)3)15-24(28)25-16-29-26-10-9-20(13-23(25)26)19(6)12-27(30)31/h9-10,12-18,29H,7-8,11H2,1-6H3,(H,30,31)/b19-12+
InChIKeyXOYJNOXXJQMGGK-XDHOZWIPSA-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'}

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

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Launch Full Analysis

Related Compounds

(Z)-3-[1-(benzenesulfonyl)-4-[2-butoxy-3,5-di(propan-2-yl)phenyl]indol-2-yl]but-2-enoic acid
CID 69219992
5-[2-[3,5-di(propan-2-yl)-2-propoxyphenyl]phenyl]-3-methylpenta-2,4-dienoic acid
CID 85040938
3-[3-[3,5-ditert-butyl-2-(2,2-difluoroethoxy)phenyl]-1H-indol-5-yl]but-2-enoic acid
CID 86594129
(Z)-3-[3-[3,5-ditert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-1H-indol-5-yl]but-2-enoic acid
CID 66899665
(E)-3-[7-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid
CID 10225147
(Z)-3-[4-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid
CID 66896560
2-hexoxy-3,5-di(propan-2-yl)benzoic acid
CID 59083270
(E)-3-[2-butoxy-3,5-di(propan-2-yl)phenyl]but-2-enal
CID 177470115
5-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-4-pyridinyl]-3-methylpenta-2,4-dienoic acid
CID 85040824
3-[4-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzothiophen-2-yl]prop-2-enoic acid
CID 66896797
(2E,4E)-5-[3-[3,5-di(propan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-pyridinyl]-3-methylpenta-2,4-dienoic acid
CID 10906425
(2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienal
CID 142245881

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1H-indol-5-yl]but-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1H-indol-5-yl]but-2-enoic acid (CID 10274512) is (E)-3-[3-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1H-indol-5-yl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1H-indol-5-yl]but-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1H-indol-5-yl]but-2-enoic acid is CCCCOc1c(-c2c[nH]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]-1H-indol-5-yl]but-2-enoic acid?
The InChIKey is XOYJNOXXJQMGGK-XDHOZWIPSA-N. The full InChI is InChI=1S/C28H35NO3/c1-7-8-11-32-28-22(18(4)5)14-21(17(2)3)15-24(28)25-16-29-26-10-9-20(13-23(25)26)19(6)12-27(30)31/h9-10,12-18,29H,7-8,11H2,1-6H3,(H,30,31)/b19-12+.
What are the key properties of (E)-3-[3-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1H-indol-5-yl]but-2-enoic acid?
(E)-3-[3-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1H-indol-5-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-[3-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1H-indol-5-yl]but-2-enoic acid is sourced from PubChem (CID 10274512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).