(E)-4-(5-tert-butyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-2-methylbut-2-enoic acid

C23H29NO2 — CID 143214644

IUPAC(E)-4-(5-tert-butyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-2-methylbut-2-enoic acid
SMILESC/C(=C\Cn1c(-c2ccccc2)cc2c1CCC(C(C)(C)C)C2)C(=O)O
InChIInChI=1S/C23H29NO2/c1-16(22(25)26)12-13-24-20-11-10-19(23(2,3)4)14-18(20)15-21(24)17-8-6-5-7-9-17/h5-9,12,15,19H,10-11,13-14H2,1-4H3,(H,25,26)/b16-12+
InChIKeyMAFLQPMQGNEDBR-FOWTUZBSSA-N
MW351.49 g/mol
LogP5.34
Rot. Bonds4

About (E)-4-(5-tert-butyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-2-methylbut-2-enoic acid

(E)-4-(5-tert-butyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-2-methylbut-2-enoic acid (PubChem CID 143214644) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is (E)-4-(5-tert-butyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(5-tert-butyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-2-methylbut-2-enoic acid
PubChem CID143214644
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name(E)-4-(5-tert-butyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-2-methylbut-2-enoic acid
SMILESC/C(=C\Cn1c(-c2ccccc2)cc2c1CCC(C(C)(C)C)C2)C(=O)O
InChIInChI=1S/C23H29NO2/c1-16(22(25)26)12-13-24-20-11-10-19(23(2,3)4)14-18(20)15-21(24)17-8-6-5-7-9-17/h5-9,12,15,19H,10-11,13-14H2,1-4H3,(H,25,26)/b16-12+
InChIKeyMAFLQPMQGNEDBR-FOWTUZBSSA-N
XLogP5.34
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 55.34
H-Bond Donors ≤ 51
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)-4-(5-tert-butyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-2-methylbut-2-enoic acid?
The IUPAC name of (E)-4-(5-tert-butyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-2-methylbut-2-enoic acid (CID 143214644) is (E)-4-(5-tert-butyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-(5-tert-butyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-(5-tert-butyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-2-methylbut-2-enoic acid is C/C(=C\Cn1c(-c2ccccc2)cc2c1CCC(C(C)(C)C)C2)C(=O)O.
What is the InChIKey of (E)-4-(5-tert-butyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-2-methylbut-2-enoic acid?
The InChIKey is MAFLQPMQGNEDBR-FOWTUZBSSA-N. The full InChI is InChI=1S/C23H29NO2/c1-16(22(25)26)12-13-24-20-11-10-19(23(2,3)4)14-18(20)15-21(24)17-8-6-5-7-9-17/h5-9,12,15,19H,10-11,13-14H2,1-4H3,(H,25,26)/b16-12+.
What are the key properties of (E)-4-(5-tert-butyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-2-methylbut-2-enoic acid?
(E)-4-(5-tert-butyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-2-methylbut-2-enoic acid has a molecular weight of 351.49 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-tert-butyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-2-methylbut-2-enoic acid is sourced from PubChem (CID 143214644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).