6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)indole-3-carboxylic acid

C20H13ClFNO2 — CID 145438433

IUPAC6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)indole-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc3ccccc3c2)c2cc(Cl)c(F)cc12
InChIInChI=1S/C20H13ClFNO2/c21-17-9-19-15(8-18(17)22)16(20(24)25)11-23(19)10-12-5-6-13-3-1-2-4-14(13)7-12/h1-9,11H,10H2,(H,24,25)
InChIKeyCVJRFTKYXPXUPF-UHFFFAOYSA-N
MW353.78 g/mol
LogP5.33
Rot. Bonds3

About 6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)indole-3-carboxylic acid

6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)indole-3-carboxylic acid (PubChem CID 145438433) has the molecular formula C20H13ClFNO2 and a molecular weight of 353.78 g/mol. Its IUPAC name is 6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)indole-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)indole-3-carboxylic acid
PubChem CID145438433
Molecular FormulaC20H13ClFNO2
Molecular Weight353.78 g/mol
Exact Mass353.06
IUPAC Name6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)indole-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc3ccccc3c2)c2cc(Cl)c(F)cc12
InChIInChI=1S/C20H13ClFNO2/c21-17-9-19-15(8-18(17)22)16(20(24)25)11-23(19)10-12-5-6-13-3-1-2-4-14(13)7-12/h1-9,11H,10H2,(H,24,25)
InChIKeyCVJRFTKYXPXUPF-UHFFFAOYSA-N
XLogP5.33
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.78
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide
CID 145438570
1-benzyl-5-chloroindole-3-carboxylic acid
CID 10565097
6-[2-(methylaminooxy)-2-oxoethoxy]-1-(naphthalen-2-ylmethyl)indole-3-carboxylic acid
CID 145438420
1-benzyl-6-fluoroindole-3-carboxylic acid
CID 23073198
2,2,2-trichloro-1-[4-fluoro-6-methoxy-1-(naphthalen-2-ylmethyl)indol-3-yl]ethanone
CID 145438568
6,7-difluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 56771935
6-fluoro-8-methoxy-1-(naphthalen-2-ylmethyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 134603981
1-(naphthalen-2-ylmethyl)-4-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
CID 68637536
1-benzyl-5-fluoro-4-oxoquinoline-3-carboxylic acid
CID 46225414
1-[(3-chloro-4-fluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid
CID 103038423
(1-benzyl-3-carboxyindol-6-yl)-ethyl-oxoazanium
CID 123958780
1-[(2-chloro-6-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 56771888

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)indole-3-carboxylic acid?
The IUPAC name of 6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)indole-3-carboxylic acid (CID 145438433) is 6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)indole-3-carboxylic acid.
What is the SMILES notation for 6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)indole-3-carboxylic acid?
The canonical SMILES for 6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)indole-3-carboxylic acid is O=C(O)c1cn(Cc2ccc3ccccc3c2)c2cc(Cl)c(F)cc12.
What is the InChIKey of 6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)indole-3-carboxylic acid?
The InChIKey is CVJRFTKYXPXUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFNO2/c21-17-9-19-15(8-18(17)22)16(20(24)25)11-23(19)10-12-5-6-13-3-1-2-4-14(13)7-12/h1-9,11H,10H2,(H,24,25).
What are the key properties of 6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)indole-3-carboxylic acid?
6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)indole-3-carboxylic acid has a molecular weight of 353.78 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)indole-3-carboxylic acid is sourced from PubChem (CID 145438433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).