4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]-2-methylbenzoic acid

C33H29N3O3 — CID 123306817

IUPAC4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]-2-methylbenzoic acid
SMILES[H]/N=C(\C)C(C(C)=O)c1ccc2c(-c3ccc(C(=O)O)c(C)c3)cn(C(c3ccccc3)c3ccccn3)c2c1
InChIInChI=1S/C33H29N3O3/c1-20-17-24(12-14-26(20)33(38)39)28-19-36(30-18-25(13-15-27(28)30)31(21(2)34)22(3)37)32(23-9-5-4-6-10-23)29-11-7-8-16-35-29/h4-19,31-32,34H,1-3H3,(H,38,39)/b34-21+
InChIKeyCHOJEFPSCZPJAK-KEIPNQJHSA-N
MW515.61 g/mol
LogP7.06
Rot. Bonds8

About 4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]-2-methylbenzoic acid

4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]-2-methylbenzoic acid (PubChem CID 123306817) has the molecular formula C33H29N3O3 and a molecular weight of 515.61 g/mol. Its IUPAC name is 4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]-2-methylbenzoic acid
PubChem CID123306817
Molecular FormulaC33H29N3O3
Molecular Weight515.61 g/mol
Exact Mass515.22
IUPAC Name4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]-2-methylbenzoic acid
SMILES[H]/N=C(\C)C(C(C)=O)c1ccc2c(-c3ccc(C(=O)O)c(C)c3)cn(C(c3ccccc3)c3ccccn3)c2c1
InChIInChI=1S/C33H29N3O3/c1-20-17-24(12-14-26(20)33(38)39)28-19-36(30-18-25(13-15-27(28)30)31(21(2)34)22(3)37)32(23-9-5-4-6-10-23)29-11-7-8-16-35-29/h4-19,31-32,34H,1-3H3,(H,38,39)/b34-21+
InChIKeyCHOJEFPSCZPJAK-KEIPNQJHSA-N
XLogP7.06
TPSA96.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]-2-methylbenzoic acid (CID 123306817) is 4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]-2-methylbenzoic acid is [H]/N=C(\C)C(C(C)=O)c1ccc2c(-c3ccc(C(=O)O)c(C)c3)cn(C(c3ccccc3)c3ccccn3)c2c1.
What is the InChIKey of 4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]-2-methylbenzoic acid?
The InChIKey is CHOJEFPSCZPJAK-KEIPNQJHSA-N. The full InChI is InChI=1S/C33H29N3O3/c1-20-17-24(12-14-26(20)33(38)39)28-19-36(30-18-25(13-15-27(28)30)31(21(2)34)22(3)37)32(23-9-5-4-6-10-23)29-11-7-8-16-35-29/h4-19,31-32,34H,1-3H3,(H,38,39)/b34-21+.
What are the key properties of 4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]-2-methylbenzoic acid?
4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]-2-methylbenzoic acid has a molecular weight of 515.61 g/mol, XLogP of 7.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]-2-methylbenzoic acid is sourced from PubChem (CID 123306817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).