4-chloro-2-[1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid

C28H22ClNO3 — CID 164616515

IUPAC4-chloro-2-[1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1-c1cccc2c1ccn2CCCOc1cccc2ccccc12
InChIInChI=1S/C28H22ClNO3/c29-20-12-13-24(28(31)32)25(18-20)22-9-4-10-26-23(22)14-16-30(26)15-5-17-33-27-11-3-7-19-6-1-2-8-21(19)27/h1-4,6-14,16,18H,5,15,17H2,(H,31,32)
InChIKeyKGDQVKRMGYAUAI-UHFFFAOYSA-N
MW455.94 g/mol
LogP7.28
Rot. Bonds7

About 4-chloro-2-[1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid

4-chloro-2-[1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid (PubChem CID 164616515) has the molecular formula C28H22ClNO3 and a molecular weight of 455.94 g/mol. Its IUPAC name is 4-chloro-2-[1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid
PubChem CID164616515
Molecular FormulaC28H22ClNO3
Molecular Weight455.94 g/mol
Exact Mass455.13
IUPAC Name4-chloro-2-[1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1-c1cccc2c1ccn2CCCOc1cccc2ccccc12
InChIInChI=1S/C28H22ClNO3/c29-20-12-13-24(28(31)32)25(18-20)22-9-4-10-26-23(22)14-16-30(26)15-5-17-33-27-11-3-7-19-6-1-2-8-21(19)27/h1-4,6-14,16,18H,5,15,17H2,(H,31,32)
InChIKeyKGDQVKRMGYAUAI-UHFFFAOYSA-N
XLogP7.28
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.94
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-2-[1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid?
The IUPAC name of 4-chloro-2-[1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid (CID 164616515) is 4-chloro-2-[1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid.
What is the SMILES notation for 4-chloro-2-[1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid?
The canonical SMILES for 4-chloro-2-[1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid is O=C(O)c1ccc(Cl)cc1-c1cccc2c1ccn2CCCOc1cccc2ccccc12.
What is the InChIKey of 4-chloro-2-[1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid?
The InChIKey is KGDQVKRMGYAUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClNO3/c29-20-12-13-24(28(31)32)25(18-20)22-9-4-10-26-23(22)14-16-30(26)15-5-17-33-27-11-3-7-19-6-1-2-8-21(19)27/h1-4,6-14,16,18H,5,15,17H2,(H,31,32).
What are the key properties of 4-chloro-2-[1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid?
4-chloro-2-[1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid has a molecular weight of 455.94 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid is sourced from PubChem (CID 164616515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).