7-chloro-1-methyl-3-[3-oxo-3-(6-pyridin-3-yloxy-1H-indol-3-yl)propyl]naphthalene-2-carboxylic acid

C28H21ClN2O4 — CID 121473693

About 7-chloro-1-methyl-3-[3-oxo-3-(6-pyridin-3-yloxy-1H-indol-3-yl)propyl]naphthalene-2-carboxylic acid

7-chloro-1-methyl-3-[3-oxo-3-(6-pyridin-3-yloxy-1H-indol-3-yl)propyl]naphthalene-2-carboxylic acid (PubChem CID 121473693) has the molecular formula C28H21ClN2O4 and a molecular weight of 484.94 g/mol. Its IUPAC name is 7-chloro-1-methyl-3-[3-oxo-3-(6-pyridin-3-yloxy-1H-indol-3-yl)propyl]naphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-chloro-1-methyl-3-[3-oxo-3-(6-pyridin-3-yloxy-1H-indol-3-yl)propyl]naphthalene-2-carboxylic acid
• PubChem CID: 121473693
• Molecular Formula: C28H21ClN2O4
• Molecular Weight: 484.94 g/mol
• Exact Mass: 484.12
• IUPAC Name: 7-chloro-1-methyl-3-[3-oxo-3-(6-pyridin-3-yloxy-1H-indol-3-yl)propyl]naphthalene-2-carboxylic acid
• SMILES: Cc1c(C(=O)O)c(CCC(=O)c2c[nH]c3cc(Oc4cccnc4)ccc23)cc2ccc(Cl)cc12
• InChI: InChI=1S/C28H21ClN2O4/c1-16-23-12-19(29)6-4-17(23)11-18(27(16)28(33)34)5-9-26(32)24-15-31-25-13-20(7-8-22(24)25)35-21-3-2-10-30-14-21/h2-4,6-8,10-15,31H,5,9H2,1H3,(H,33,34)
• InChIKey: COZQRDOYTRGEPQ-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 92.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.94
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-methyl-3-[3-oxo-3-(6-pyridin-3-yloxy-1H-indol-3-yl)propyl]naphthalene-2-carboxylic acid?

The IUPAC name of 7-chloro-1-methyl-3-[3-oxo-3-(6-pyridin-3-yloxy-1H-indol-3-yl)propyl]naphthalene-2-carboxylic acid (CID 121473693) is 7-chloro-1-methyl-3-[3-oxo-3-(6-pyridin-3-yloxy-1H-indol-3-yl)propyl]naphthalene-2-carboxylic acid.

What is the SMILES notation for 7-chloro-1-methyl-3-[3-oxo-3-(6-pyridin-3-yloxy-1H-indol-3-yl)propyl]naphthalene-2-carboxylic acid?

The canonical SMILES for 7-chloro-1-methyl-3-[3-oxo-3-(6-pyridin-3-yloxy-1H-indol-3-yl)propyl]naphthalene-2-carboxylic acid is Cc1c(C(=O)O)c(CCC(=O)c2c[nH]c3cc(Oc4cccnc4)ccc23)cc2ccc(Cl)cc12.

What is the InChIKey of 7-chloro-1-methyl-3-[3-oxo-3-(6-pyridin-3-yloxy-1H-indol-3-yl)propyl]naphthalene-2-carboxylic acid?

The InChIKey is COZQRDOYTRGEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN2O4/c1-16-23-12-19(29)6-4-17(23)11-18(27(16)28(33)34)5-9-26(32)24-15-31-25-13-20(7-8-22(24)25)35-21-3-2-10-30-14-21/h2-4,6-8,10-15,31H,5,9H2,1H3,(H,33,34).

What are the key properties of 7-chloro-1-methyl-3-[3-oxo-3-(6-pyridin-3-yloxy-1H-indol-3-yl)propyl]naphthalene-2-carboxylic acid?

7-chloro-1-methyl-3-[3-oxo-3-(6-pyridin-3-yloxy-1H-indol-3-yl)propyl]naphthalene-2-carboxylic acid has a molecular weight of 484.94 g/mol, XLogP of 6.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-methyl-3-[3-oxo-3-(6-pyridin-3-yloxy-1H-indol-3-yl)propyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 121473693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).