3-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-indole-5-carboxylic acid

C26H27NO3 — CID 71456675

IUPAC3-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-indole-5-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2cc(C(=O)/C=C/c3c[nH]c4ccc(C(=O)O)cc34)ccc21
InChIInChI=1S/C26H27NO3/c1-25(2)11-12-26(3,4)21-14-16(5-8-20(21)25)23(28)10-7-18-15-27-22-9-6-17(24(29)30)13-19(18)22/h5-10,13-15,27H,11-12H2,1-4H3,(H,29,30)/b10-7+
InChIKeyXSROBGPQVSZOHW-JXMROGBWSA-N
MW401.51 g/mol
LogP6.11
Rot. Bonds4

About 3-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-indole-5-carboxylic acid

3-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-indole-5-carboxylic acid (PubChem CID 71456675) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-indole-5-carboxylic acid
PubChem CID71456675
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name3-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-indole-5-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2cc(C(=O)/C=C/c3c[nH]c4ccc(C(=O)O)cc34)ccc21
InChIInChI=1S/C26H27NO3/c1-25(2)11-12-26(3,4)21-14-16(5-8-20(21)25)23(28)10-7-18-15-27-22-9-6-17(24(29)30)13-19(18)22/h5-10,13-15,27H,11-12H2,1-4H3,(H,29,30)/b10-7+
InChIKeyXSROBGPQVSZOHW-JXMROGBWSA-N
XLogP6.11
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 56.11
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 3-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-indole-5-carboxylic acid (CID 71456675) is 3-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-indole-5-carboxylic acid is CC1(C)CCC(C)(C)c2cc(C(=O)/C=C/c3c[nH]c4ccc(C(=O)O)cc34)ccc21.
What is the InChIKey of 3-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-indole-5-carboxylic acid?
The InChIKey is XSROBGPQVSZOHW-JXMROGBWSA-N. The full InChI is InChI=1S/C26H27NO3/c1-25(2)11-12-26(3,4)21-14-16(5-8-20(21)25)23(28)10-7-18-15-27-22-9-6-17(24(29)30)13-19(18)22/h5-10,13-15,27H,11-12H2,1-4H3,(H,29,30)/b10-7+.
What are the key properties of 3-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-indole-5-carboxylic acid?
3-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-indole-5-carboxylic acid has a molecular weight of 401.51 g/mol, XLogP of 6.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 71456675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).