4-[6-(4-methoxyphenyl)-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]indol-3-yl]benzoic acid

C32H31N5O4 — CID 71080366

IUPAC4-[6-(4-methoxyphenyl)-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]indol-3-yl]benzoic acid
SMILESCOc1ccc(-c2ccc3c(-c4ccc(C(=O)O)cc4)cn(-c4cc(NCCN5CCOCC5)ncn4)c3c2)cc1
InChIInChI=1S/C32H31N5O4/c1-40-26-9-6-22(7-10-26)25-8-11-27-28(23-2-4-24(5-3-23)32(38)39)20-37(29(27)18-25)31-19-30(34-21-35-31)33-12-13-36-14-16-41-17-15-36/h2-11,18-21H,12-17H2,1H3,(H,38,39)(H,33,34,35)
InChIKeyVFHOJQICZONONZ-UHFFFAOYSA-N
MW549.63 g/mol
LogP5.21
Rot. Bonds9

About 4-[6-(4-methoxyphenyl)-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]indol-3-yl]benzoic acid

4-[6-(4-methoxyphenyl)-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]indol-3-yl]benzoic acid (PubChem CID 71080366) has the molecular formula C32H31N5O4 and a molecular weight of 549.63 g/mol. Its IUPAC name is 4-[6-(4-methoxyphenyl)-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]indol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-(4-methoxyphenyl)-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]indol-3-yl]benzoic acid
PubChem CID71080366
Molecular FormulaC32H31N5O4
Molecular Weight549.63 g/mol
Exact Mass549.24
IUPAC Name4-[6-(4-methoxyphenyl)-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]indol-3-yl]benzoic acid
SMILESCOc1ccc(-c2ccc3c(-c4ccc(C(=O)O)cc4)cn(-c4cc(NCCN5CCOCC5)ncn4)c3c2)cc1
InChIInChI=1S/C32H31N5O4/c1-40-26-9-6-22(7-10-26)25-8-11-27-28(23-2-4-24(5-3-23)32(38)39)20-37(29(27)18-25)31-19-30(34-21-35-31)33-12-13-36-14-16-41-17-15-36/h2-11,18-21H,12-17H2,1H3,(H,38,39)(H,33,34,35)
InChIKeyVFHOJQICZONONZ-UHFFFAOYSA-N
XLogP5.21
TPSA101.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.63
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-methoxyphenyl)-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]indol-3-yl]benzoic acid?
The IUPAC name of 4-[6-(4-methoxyphenyl)-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]indol-3-yl]benzoic acid (CID 71080366) is 4-[6-(4-methoxyphenyl)-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]indol-3-yl]benzoic acid.
What is the SMILES notation for 4-[6-(4-methoxyphenyl)-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]indol-3-yl]benzoic acid?
The canonical SMILES for 4-[6-(4-methoxyphenyl)-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]indol-3-yl]benzoic acid is COc1ccc(-c2ccc3c(-c4ccc(C(=O)O)cc4)cn(-c4cc(NCCN5CCOCC5)ncn4)c3c2)cc1.
What is the InChIKey of 4-[6-(4-methoxyphenyl)-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]indol-3-yl]benzoic acid?
The InChIKey is VFHOJQICZONONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O4/c1-40-26-9-6-22(7-10-26)25-8-11-27-28(23-2-4-24(5-3-23)32(38)39)20-37(29(27)18-25)31-19-30(34-21-35-31)33-12-13-36-14-16-41-17-15-36/h2-11,18-21H,12-17H2,1H3,(H,38,39)(H,33,34,35).
What are the key properties of 4-[6-(4-methoxyphenyl)-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]indol-3-yl]benzoic acid?
4-[6-(4-methoxyphenyl)-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]indol-3-yl]benzoic acid has a molecular weight of 549.63 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-methoxyphenyl)-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]indol-3-yl]benzoic acid is sourced from PubChem (CID 71080366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).