(2-propan-2-ylphenyl) 7-bromo-4-(2-tert-butyl-1H-indol-3-yl)-3-hydroxynaphthalene-2-carboxylate

C32H30BrNO3 — CID 165437789

IUPAC(2-propan-2-ylphenyl) 7-bromo-4-(2-tert-butyl-1H-indol-3-yl)-3-hydroxynaphthalene-2-carboxylate
SMILESCC(C)c1ccccc1OC(=O)c1cc2cc(Br)ccc2c(-c2c(C(C)(C)C)[nH]c3ccccc23)c1O
InChIInChI=1S/C32H30BrNO3/c1-18(2)21-10-7-9-13-26(21)37-31(36)24-17-19-16-20(33)14-15-22(19)27(29(24)35)28-23-11-6-8-12-25(23)34-30(28)32(3,4)5/h6-18,34-35H,1-5H3
InChIKeyQJIDLWGXGIBLAE-UHFFFAOYSA-N
MW556.50 g/mol
LogP9.10
Rot. Bonds4

About (2-propan-2-ylphenyl) 7-bromo-4-(2-tert-butyl-1H-indol-3-yl)-3-hydroxynaphthalene-2-carboxylate

(2-propan-2-ylphenyl) 7-bromo-4-(2-tert-butyl-1H-indol-3-yl)-3-hydroxynaphthalene-2-carboxylate (PubChem CID 165437789) has the molecular formula C32H30BrNO3 and a molecular weight of 556.50 g/mol. Its IUPAC name is (2-propan-2-ylphenyl) 7-bromo-4-(2-tert-butyl-1H-indol-3-yl)-3-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name(2-propan-2-ylphenyl) 7-bromo-4-(2-tert-butyl-1H-indol-3-yl)-3-hydroxynaphthalene-2-carboxylate
PubChem CID165437789
Molecular FormulaC32H30BrNO3
Molecular Weight556.50 g/mol
Exact Mass555.14
IUPAC Name(2-propan-2-ylphenyl) 7-bromo-4-(2-tert-butyl-1H-indol-3-yl)-3-hydroxynaphthalene-2-carboxylate
SMILESCC(C)c1ccccc1OC(=O)c1cc2cc(Br)ccc2c(-c2c(C(C)(C)C)[nH]c3ccccc23)c1O
InChIInChI=1S/C32H30BrNO3/c1-18(2)21-10-7-9-13-26(21)37-31(36)24-17-19-16-20(33)14-15-22(19)27(29(24)35)28-23-11-6-8-12-25(23)34-30(28)32(3,4)5/h6-18,34-35H,1-5H3
InChIKeyQJIDLWGXGIBLAE-UHFFFAOYSA-N
XLogP9.10
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.50
LogP ≤ 59.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-propan-2-ylphenyl) 3-hydroxy-4-(2-propan-2-yl-1H-indol-3-yl)naphthalene-2-carboxylate
CID 165437808
(2-propan-2-ylphenyl) 7-butyl-3-hydroxy-4-[2-(2-phenylpropan-2-yl)-1H-indol-3-yl]naphthalene-2-carboxylate
CID 165437796
3-bromo-1-(2-tert-butyl-1H-indol-3-yl)naphthalen-2-ol
CID 165437801
(2-propan-2-ylphenyl) 2-hydroxybenzoate
CID 22898697
(2-propan-2-ylphenyl) 5-bromo-2-(2-phenylethoxy)benzoate
CID 23013157
(4-bromo-2-propan-2-ylphenyl) 2-bromobenzoate
CID 17188126
tert-butyl 3-hydroxy-4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-1-yl]naphthalene-2-carboxylate
CID 100966328
methyl 3-hydroxy-4-(2-hydroxy-3-methoxycarbonylnaphthalen-1-yl)naphthalene-2-carboxylate
CID 10905491
(4-bromo-2-tert-butylphenyl) 2-methoxybenzoate
CID 17074467
4-bromo-2-(2-propan-2-ylphenoxy)benzoic acid
CID 43364865
5-bromo-2-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
CID 54854378
5-bromo-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzoic acid
CID 22683649

Frequently Asked Questions

What is the IUPAC name of (2-propan-2-ylphenyl) 7-bromo-4-(2-tert-butyl-1H-indol-3-yl)-3-hydroxynaphthalene-2-carboxylate?
The IUPAC name of (2-propan-2-ylphenyl) 7-bromo-4-(2-tert-butyl-1H-indol-3-yl)-3-hydroxynaphthalene-2-carboxylate (CID 165437789) is (2-propan-2-ylphenyl) 7-bromo-4-(2-tert-butyl-1H-indol-3-yl)-3-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for (2-propan-2-ylphenyl) 7-bromo-4-(2-tert-butyl-1H-indol-3-yl)-3-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for (2-propan-2-ylphenyl) 7-bromo-4-(2-tert-butyl-1H-indol-3-yl)-3-hydroxynaphthalene-2-carboxylate is CC(C)c1ccccc1OC(=O)c1cc2cc(Br)ccc2c(-c2c(C(C)(C)C)[nH]c3ccccc23)c1O.
What is the InChIKey of (2-propan-2-ylphenyl) 7-bromo-4-(2-tert-butyl-1H-indol-3-yl)-3-hydroxynaphthalene-2-carboxylate?
The InChIKey is QJIDLWGXGIBLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30BrNO3/c1-18(2)21-10-7-9-13-26(21)37-31(36)24-17-19-16-20(33)14-15-22(19)27(29(24)35)28-23-11-6-8-12-25(23)34-30(28)32(3,4)5/h6-18,34-35H,1-5H3.
What are the key properties of (2-propan-2-ylphenyl) 7-bromo-4-(2-tert-butyl-1H-indol-3-yl)-3-hydroxynaphthalene-2-carboxylate?
(2-propan-2-ylphenyl) 7-bromo-4-(2-tert-butyl-1H-indol-3-yl)-3-hydroxynaphthalene-2-carboxylate has a molecular weight of 556.50 g/mol, XLogP of 9.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-ylphenyl) 7-bromo-4-(2-tert-butyl-1H-indol-3-yl)-3-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 165437789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).