5-[(6-chloro-2-phenyl-1H-indol-3-yl)methyl]furan-2-carboxylic acid

C20H14ClNO3 — CID 69096844

IUPAC5-[(6-chloro-2-phenyl-1H-indol-3-yl)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(Cc2c(-c3ccccc3)[nH]c3cc(Cl)ccc23)o1
InChIInChI=1S/C20H14ClNO3/c21-13-6-8-15-16(11-14-7-9-18(25-14)20(23)24)19(22-17(15)10-13)12-4-2-1-3-5-12/h1-10,22H,11H2,(H,23,24)
InChIKeyLKZYCDOAZDSUHE-UHFFFAOYSA-N
MW351.79 g/mol
LogP5.37
Rot. Bonds4

About 5-[(6-chloro-2-phenyl-1H-indol-3-yl)methyl]furan-2-carboxylic acid

5-[(6-chloro-2-phenyl-1H-indol-3-yl)methyl]furan-2-carboxylic acid (PubChem CID 69096844) has the molecular formula C20H14ClNO3 and a molecular weight of 351.79 g/mol. Its IUPAC name is 5-[(6-chloro-2-phenyl-1H-indol-3-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(6-chloro-2-phenyl-1H-indol-3-yl)methyl]furan-2-carboxylic acid
PubChem CID69096844
Molecular FormulaC20H14ClNO3
Molecular Weight351.79 g/mol
Exact Mass351.07
IUPAC Name5-[(6-chloro-2-phenyl-1H-indol-3-yl)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(Cc2c(-c3ccccc3)[nH]c3cc(Cl)ccc23)o1
InChIInChI=1S/C20H14ClNO3/c21-13-6-8-15-16(11-14-7-9-18(25-14)20(23)24)19(22-17(15)10-13)12-4-2-1-3-5-12/h1-10,22H,11H2,(H,23,24)
InChIKeyLKZYCDOAZDSUHE-UHFFFAOYSA-N
XLogP5.37
TPSA66.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.79
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-2-phenyl-1H-indol-3-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(6-chloro-2-phenyl-1H-indol-3-yl)methyl]furan-2-carboxylic acid (CID 69096844) is 5-[(6-chloro-2-phenyl-1H-indol-3-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(6-chloro-2-phenyl-1H-indol-3-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(6-chloro-2-phenyl-1H-indol-3-yl)methyl]furan-2-carboxylic acid is O=C(O)c1ccc(Cc2c(-c3ccccc3)[nH]c3cc(Cl)ccc23)o1.
What is the InChIKey of 5-[(6-chloro-2-phenyl-1H-indol-3-yl)methyl]furan-2-carboxylic acid?
The InChIKey is LKZYCDOAZDSUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClNO3/c21-13-6-8-15-16(11-14-7-9-18(25-14)20(23)24)19(22-17(15)10-13)12-4-2-1-3-5-12/h1-10,22H,11H2,(H,23,24).
What are the key properties of 5-[(6-chloro-2-phenyl-1H-indol-3-yl)methyl]furan-2-carboxylic acid?
5-[(6-chloro-2-phenyl-1H-indol-3-yl)methyl]furan-2-carboxylic acid has a molecular weight of 351.79 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-2-phenyl-1H-indol-3-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 69096844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).