7-(3-chloro-2-fluorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid

C28H21ClFNO3 — CID 25143630

IUPAC7-(3-chloro-2-fluorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2c(-c3cccc(Cl)c3F)cccc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C28H21ClFNO3/c29-23-14-5-10-19(25(23)30)20-11-4-12-21-22(27(28(32)33)31-26(20)21)13-6-16-34-24-15-3-8-17-7-1-2-9-18(17)24/h1-5,7-12,14-15,31H,6,13,16H2,(H,32,33)
InChIKeyNTSVLJMMBAQKRQ-UHFFFAOYSA-N
MW473.93 g/mol
LogP7.49
Rot. Bonds7

About 7-(3-chloro-2-fluorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid

7-(3-chloro-2-fluorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid (PubChem CID 25143630) has the molecular formula C28H21ClFNO3 and a molecular weight of 473.93 g/mol. Its IUPAC name is 7-(3-chloro-2-fluorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name7-(3-chloro-2-fluorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
PubChem CID25143630
Molecular FormulaC28H21ClFNO3
Molecular Weight473.93 g/mol
Exact Mass473.12
IUPAC Name7-(3-chloro-2-fluorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2c(-c3cccc(Cl)c3F)cccc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C28H21ClFNO3/c29-23-14-5-10-19(25(23)30)20-11-4-12-21-22(27(28(32)33)31-26(20)21)13-6-16-34-24-15-3-8-17-7-1-2-9-18(17)24/h1-5,7-12,14-15,31H,6,13,16H2,(H,32,33)
InChIKeyNTSVLJMMBAQKRQ-UHFFFAOYSA-N
XLogP7.49
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.93
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-(Naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 25100119
7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1~{H}-indole-2-carboxylic acid
CID 68935925
6-Chloro-3-[3-(4-Chloro-3,5-Dimethylphenoxy)propyl]-1h-Indole-2-Carboxylic Acid
CID 70680244
1-[3-(Naphthalen-1-Yloxy)propyl]-5,6-Dihydro-4h-Pyrrolo[3,2,1-Ij]quinoline-2-Carboxylic Acid
CID 91754241
3-[3-[(5,6,7,8-Tetrahydro-1-naphthalenyl)oxy]propyl]-1h-indole-2-carboxylic acid
CID 25100442
1-Methyl-3-[3-(1-naphthalenyloxy)propyl]-1h-indole-2-carboxylic acid
CID 25100590
3-(3-naphthalen-1-yloxypropyl)-7-phenyl-1H-indole-2-carboxylic acid
CID 25144613
3-(3-(Naphthalen-1-yloxy)propyl)-7-(o-tolyl)-1H-indole-2-carboxylic acid
CID 25144887
7-(3-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
CID 25144888
7-(4-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
CID 25144889
3-[3-(4-chloro-3-methylphenoxy)propyl]-1H-indole-2-carboxylic acid
CID 71545330
3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-1H-indole-2-carboxylic acid
CID 71545486

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-2-fluorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 7-(3-chloro-2-fluorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid (CID 25143630) is 7-(3-chloro-2-fluorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 7-(3-chloro-2-fluorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 7-(3-chloro-2-fluorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2c(-c3cccc(Cl)c3F)cccc2c1CCCOc1cccc2ccccc12.
What is the InChIKey of 7-(3-chloro-2-fluorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?
The InChIKey is NTSVLJMMBAQKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClFNO3/c29-23-14-5-10-19(25(23)30)20-11-4-12-21-22(27(28(32)33)31-26(20)21)13-6-16-34-24-15-3-8-17-7-1-2-9-18(17)24/h1-5,7-12,14-15,31H,6,13,16H2,(H,32,33).
What are the key properties of 7-(3-chloro-2-fluorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?
7-(3-chloro-2-fluorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid has a molecular weight of 473.93 g/mol, XLogP of 7.49, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-2-fluorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 25143630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).