(2-propan-2-ylphenyl) 3-hydroxy-4-(2-propan-2-yl-1H-indol-3-yl)naphthalene-2-carboxylate

C31H29NO3 — CID 165437808

IUPAC(2-propan-2-ylphenyl) 3-hydroxy-4-(2-propan-2-yl-1H-indol-3-yl)naphthalene-2-carboxylate
SMILESCC(C)c1ccccc1OC(=O)c1cc2ccccc2c(-c2c(C(C)C)[nH]c3ccccc23)c1O
InChIInChI=1S/C31H29NO3/c1-18(2)21-12-8-10-16-26(21)35-31(34)24-17-20-11-5-6-13-22(20)28(30(24)33)27-23-14-7-9-15-25(23)32-29(27)19(3)4/h5-19,32-33H,1-4H3
InChIKeyANXXJNNZUUVRDQ-UHFFFAOYSA-N
MW463.58 g/mol
LogP8.16
Rot. Bonds5

About (2-propan-2-ylphenyl) 3-hydroxy-4-(2-propan-2-yl-1H-indol-3-yl)naphthalene-2-carboxylate

(2-propan-2-ylphenyl) 3-hydroxy-4-(2-propan-2-yl-1H-indol-3-yl)naphthalene-2-carboxylate (PubChem CID 165437808) has the molecular formula C31H29NO3 and a molecular weight of 463.58 g/mol. Its IUPAC name is (2-propan-2-ylphenyl) 3-hydroxy-4-(2-propan-2-yl-1H-indol-3-yl)naphthalene-2-carboxylate.

Molecular Properties

Compound Name(2-propan-2-ylphenyl) 3-hydroxy-4-(2-propan-2-yl-1H-indol-3-yl)naphthalene-2-carboxylate
PubChem CID165437808
Molecular FormulaC31H29NO3
Molecular Weight463.58 g/mol
Exact Mass463.21
IUPAC Name(2-propan-2-ylphenyl) 3-hydroxy-4-(2-propan-2-yl-1H-indol-3-yl)naphthalene-2-carboxylate
SMILESCC(C)c1ccccc1OC(=O)c1cc2ccccc2c(-c2c(C(C)C)[nH]c3ccccc23)c1O
InChIInChI=1S/C31H29NO3/c1-18(2)21-12-8-10-16-26(21)35-31(34)24-17-20-11-5-6-13-22(20)28(30(24)33)27-23-14-7-9-15-25(23)32-29(27)19(3)4/h5-19,32-33H,1-4H3
InChIKeyANXXJNNZUUVRDQ-UHFFFAOYSA-N
XLogP8.16
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 58.16
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) 7-bromo-4-(2-tert-butyl-1H-indol-3-yl)-3-hydroxynaphthalene-2-carboxylate
CID 165437789
(2-propan-2-ylphenyl) 7-butyl-3-hydroxy-4-[2-(2-phenylpropan-2-yl)-1H-indol-3-yl]naphthalene-2-carboxylate
CID 165437796
methyl 3-hydroxy-4-(2-hydroxy-3-methoxycarbonylnaphthalen-1-yl)naphthalene-2-carboxylate
CID 10905491
(2-propan-2-ylphenyl) 2-hydroxybenzoate
CID 22898697
tert-butyl 3-hydroxy-4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-1-yl]naphthalene-2-carboxylate
CID 100966328
O-(2-propan-2-ylphenyl) naphthalene-1-carbothioate
CID 141336494
dizinc;4-(3-carboxy-2-hydroxynaphthalen-1-yl)-3-hydroxynaphthalene-2-carboxylic acid
CID 161380259
methyl 4-(2-aminonaphthalen-1-yl)-3-hydroxynaphthalene-2-carboxylate
CID 10427547
2-propan-2-yl-1H-indole-3-carboxylic acid
CID 84671443
4-[2-[6-[1-[3-(diethylcarbamoyl)-2-hydroxynaphthalen-1-yl]naphthalen-2-yl]oxyhexoxy]naphthalen-1-yl]-N,N-diethyl-3-hydroxynaphthalene-2-carboxamide;zinc
CID 10581625
(2-propan-2-ylphenyl) 5-bromo-2-(2-phenylethoxy)benzoate
CID 23013157
2,3-di(propan-2-yl)-1H-indole
CID 15398122

Frequently Asked Questions

What is the IUPAC name of (2-propan-2-ylphenyl) 3-hydroxy-4-(2-propan-2-yl-1H-indol-3-yl)naphthalene-2-carboxylate?
The IUPAC name of (2-propan-2-ylphenyl) 3-hydroxy-4-(2-propan-2-yl-1H-indol-3-yl)naphthalene-2-carboxylate (CID 165437808) is (2-propan-2-ylphenyl) 3-hydroxy-4-(2-propan-2-yl-1H-indol-3-yl)naphthalene-2-carboxylate.
What is the SMILES notation for (2-propan-2-ylphenyl) 3-hydroxy-4-(2-propan-2-yl-1H-indol-3-yl)naphthalene-2-carboxylate?
The canonical SMILES for (2-propan-2-ylphenyl) 3-hydroxy-4-(2-propan-2-yl-1H-indol-3-yl)naphthalene-2-carboxylate is CC(C)c1ccccc1OC(=O)c1cc2ccccc2c(-c2c(C(C)C)[nH]c3ccccc23)c1O.
What is the InChIKey of (2-propan-2-ylphenyl) 3-hydroxy-4-(2-propan-2-yl-1H-indol-3-yl)naphthalene-2-carboxylate?
The InChIKey is ANXXJNNZUUVRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO3/c1-18(2)21-12-8-10-16-26(21)35-31(34)24-17-20-11-5-6-13-22(20)28(30(24)33)27-23-14-7-9-15-25(23)32-29(27)19(3)4/h5-19,32-33H,1-4H3.
What are the key properties of (2-propan-2-ylphenyl) 3-hydroxy-4-(2-propan-2-yl-1H-indol-3-yl)naphthalene-2-carboxylate?
(2-propan-2-ylphenyl) 3-hydroxy-4-(2-propan-2-yl-1H-indol-3-yl)naphthalene-2-carboxylate has a molecular weight of 463.58 g/mol, XLogP of 8.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-ylphenyl) 3-hydroxy-4-(2-propan-2-yl-1H-indol-3-yl)naphthalene-2-carboxylate is sourced from PubChem (CID 165437808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).