5-(4-tert-butylphenyl)-3-(4-propan-2-yloxyphenyl)-1-(6-propan-2-yloxy-3-pyridinyl)indole-2-carboxylic acid

C36H38N2O4 — CID 68880614

IUPAC5-(4-tert-butylphenyl)-3-(4-propan-2-yloxyphenyl)-1-(6-propan-2-yloxy-3-pyridinyl)indole-2-carboxylic acid
SMILESCC(C)Oc1ccc(-c2c(C(=O)O)n(-c3ccc(OC(C)C)nc3)c3ccc(-c4ccc(C(C)(C)C)cc4)cc23)cc1
InChIInChI=1S/C36H38N2O4/c1-22(2)41-29-16-10-25(11-17-29)33-30-20-26(24-8-13-27(14-9-24)36(5,6)7)12-18-31(30)38(34(33)35(39)40)28-15-19-32(37-21-28)42-23(3)4/h8-23H,1-7H3,(H,39,40)
InChIKeyDHKIDYRCKIASPU-UHFFFAOYSA-N
MW562.71 g/mol
LogP8.93
Rot. Bonds8

About 5-(4-tert-butylphenyl)-3-(4-propan-2-yloxyphenyl)-1-(6-propan-2-yloxy-3-pyridinyl)indole-2-carboxylic acid

5-(4-tert-butylphenyl)-3-(4-propan-2-yloxyphenyl)-1-(6-propan-2-yloxy-3-pyridinyl)indole-2-carboxylic acid (PubChem CID 68880614) has the molecular formula C36H38N2O4 and a molecular weight of 562.71 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-3-(4-propan-2-yloxyphenyl)-1-(6-propan-2-yloxy-3-pyridinyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-3-(4-propan-2-yloxyphenyl)-1-(6-propan-2-yloxy-3-pyridinyl)indole-2-carboxylic acid
PubChem CID68880614
Molecular FormulaC36H38N2O4
Molecular Weight562.71 g/mol
Exact Mass562.28
IUPAC Name5-(4-tert-butylphenyl)-3-(4-propan-2-yloxyphenyl)-1-(6-propan-2-yloxy-3-pyridinyl)indole-2-carboxylic acid
SMILESCC(C)Oc1ccc(-c2c(C(=O)O)n(-c3ccc(OC(C)C)nc3)c3ccc(-c4ccc(C(C)(C)C)cc4)cc23)cc1
InChIInChI=1S/C36H38N2O4/c1-22(2)41-29-16-10-25(11-17-29)33-30-20-26(24-8-13-27(14-9-24)36(5,6)7)12-18-31(30)38(34(33)35(39)40)28-15-19-32(37-21-28)42-23(3)4/h8-23H,1-7H3,(H,39,40)
InChIKeyDHKIDYRCKIASPU-UHFFFAOYSA-N
XLogP8.93
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.71
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-3-(4-propan-2-yloxyphenyl)-1-(6-propan-2-yloxy-3-pyridinyl)indole-2-carboxylic acid?
The IUPAC name of 5-(4-tert-butylphenyl)-3-(4-propan-2-yloxyphenyl)-1-(6-propan-2-yloxy-3-pyridinyl)indole-2-carboxylic acid (CID 68880614) is 5-(4-tert-butylphenyl)-3-(4-propan-2-yloxyphenyl)-1-(6-propan-2-yloxy-3-pyridinyl)indole-2-carboxylic acid.
What is the SMILES notation for 5-(4-tert-butylphenyl)-3-(4-propan-2-yloxyphenyl)-1-(6-propan-2-yloxy-3-pyridinyl)indole-2-carboxylic acid?
The canonical SMILES for 5-(4-tert-butylphenyl)-3-(4-propan-2-yloxyphenyl)-1-(6-propan-2-yloxy-3-pyridinyl)indole-2-carboxylic acid is CC(C)Oc1ccc(-c2c(C(=O)O)n(-c3ccc(OC(C)C)nc3)c3ccc(-c4ccc(C(C)(C)C)cc4)cc23)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-3-(4-propan-2-yloxyphenyl)-1-(6-propan-2-yloxy-3-pyridinyl)indole-2-carboxylic acid?
The InChIKey is DHKIDYRCKIASPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O4/c1-22(2)41-29-16-10-25(11-17-29)33-30-20-26(24-8-13-27(14-9-24)36(5,6)7)12-18-31(30)38(34(33)35(39)40)28-15-19-32(37-21-28)42-23(3)4/h8-23H,1-7H3,(H,39,40).
What are the key properties of 5-(4-tert-butylphenyl)-3-(4-propan-2-yloxyphenyl)-1-(6-propan-2-yloxy-3-pyridinyl)indole-2-carboxylic acid?
5-(4-tert-butylphenyl)-3-(4-propan-2-yloxyphenyl)-1-(6-propan-2-yloxy-3-pyridinyl)indole-2-carboxylic acid has a molecular weight of 562.71 g/mol, XLogP of 8.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-3-(4-propan-2-yloxyphenyl)-1-(6-propan-2-yloxy-3-pyridinyl)indole-2-carboxylic acid is sourced from PubChem (CID 68880614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).