2-[3-(1-methylindol-6-yl)-6-oxoxanthen-9-yl]benzoic acid

C29H19NO4 — CID 70693084

IUPAC2-[3-(1-methylindol-6-yl)-6-oxoxanthen-9-yl]benzoic acid
SMILESCn1ccc2ccc(-c3ccc4c(-c5ccccc5C(=O)O)c5ccc(=O)cc-5oc4c3)cc21
InChIInChI=1S/C29H19NO4/c1-30-13-12-17-6-7-18(14-25(17)30)19-8-10-23-26(15-19)34-27-16-20(31)9-11-24(27)28(23)21-4-2-3-5-22(21)29(32)33/h2-16H,1H3,(H,32,33)
InChIKeyWTVWACPZNLRQAO-UHFFFAOYSA-N
MW445.47 g/mol
LogP6.42
Rot. Bonds3

About 2-[3-(1-methylindol-6-yl)-6-oxoxanthen-9-yl]benzoic acid

2-[3-(1-methylindol-6-yl)-6-oxoxanthen-9-yl]benzoic acid (PubChem CID 70693084) has the molecular formula C29H19NO4 and a molecular weight of 445.47 g/mol. Its IUPAC name is 2-[3-(1-methylindol-6-yl)-6-oxoxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-(1-methylindol-6-yl)-6-oxoxanthen-9-yl]benzoic acid
PubChem CID70693084
Molecular FormulaC29H19NO4
Molecular Weight445.47 g/mol
Exact Mass445.13
IUPAC Name2-[3-(1-methylindol-6-yl)-6-oxoxanthen-9-yl]benzoic acid
SMILESCn1ccc2ccc(-c3ccc4c(-c5ccccc5C(=O)O)c5ccc(=O)cc-5oc4c3)cc21
InChIInChI=1S/C29H19NO4/c1-30-13-12-17-6-7-18(14-25(17)30)19-8-10-23-26(15-19)34-27-16-20(31)9-11-24(27)28(23)21-4-2-3-5-22(21)29(32)33/h2-16H,1H3,(H,32,33)
InChIKeyWTVWACPZNLRQAO-UHFFFAOYSA-N
XLogP6.42
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-methylindol-6-yl)-6-oxoxanthen-9-yl]benzoic acid?
The IUPAC name of 2-[3-(1-methylindol-6-yl)-6-oxoxanthen-9-yl]benzoic acid (CID 70693084) is 2-[3-(1-methylindol-6-yl)-6-oxoxanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[3-(1-methylindol-6-yl)-6-oxoxanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[3-(1-methylindol-6-yl)-6-oxoxanthen-9-yl]benzoic acid is Cn1ccc2ccc(-c3ccc4c(-c5ccccc5C(=O)O)c5ccc(=O)cc-5oc4c3)cc21.
What is the InChIKey of 2-[3-(1-methylindol-6-yl)-6-oxoxanthen-9-yl]benzoic acid?
The InChIKey is WTVWACPZNLRQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19NO4/c1-30-13-12-17-6-7-18(14-25(17)30)19-8-10-23-26(15-19)34-27-16-20(31)9-11-24(27)28(23)21-4-2-3-5-22(21)29(32)33/h2-16H,1H3,(H,32,33).
What are the key properties of 2-[3-(1-methylindol-6-yl)-6-oxoxanthen-9-yl]benzoic acid?
2-[3-(1-methylindol-6-yl)-6-oxoxanthen-9-yl]benzoic acid has a molecular weight of 445.47 g/mol, XLogP of 6.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methylindol-6-yl)-6-oxoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 70693084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).