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

C22H18ClNO3 — CID 71545650

IUPAC4-chloro-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2cccc(Cl)c2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C22H18ClNO3/c23-17-10-4-11-18-20(17)16(21(24-18)22(25)26)9-5-13-27-19-12-3-7-14-6-1-2-8-15(14)19/h1-4,6-8,10-12,24H,5,9,13H2,(H,25,26)
InChIKeyNGQZXWCNACETJO-UHFFFAOYSA-N
MW379.84 g/mol
LogP5.68
Rot. Bonds6

About 4-chloro-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid

4-chloro-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid (PubChem CID 71545650) has the molecular formula C22H18ClNO3 and a molecular weight of 379.84 g/mol. Its IUPAC name is 4-chloro-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
PubChem CID71545650
Molecular FormulaC22H18ClNO3
Molecular Weight379.84 g/mol
Exact Mass379.10
IUPAC Name4-chloro-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2cccc(Cl)c2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C22H18ClNO3/c23-17-10-4-11-18-20(17)16(21(24-18)22(25)26)9-5-13-27-19-12-3-7-14-6-1-2-8-15(14)19/h1-4,6-8,10-12,24H,5,9,13H2,(H,25,26)
InChIKeyNGQZXWCNACETJO-UHFFFAOYSA-N
XLogP5.68
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.84
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 4-chloro-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid (CID 71545650) is 4-chloro-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4-chloro-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 4-chloro-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2cccc(Cl)c2c1CCCOc1cccc2ccccc12.
What is the InChIKey of 4-chloro-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?
The InChIKey is NGQZXWCNACETJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO3/c23-17-10-4-11-18-20(17)16(21(24-18)22(25)26)9-5-13-27-19-12-3-7-14-6-1-2-8-15(14)19/h1-4,6-8,10-12,24H,5,9,13H2,(H,25,26).
What are the key properties of 4-chloro-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?
4-chloro-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid has a molecular weight of 379.84 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 71545650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).