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

C28H22ClNO3 — CID 25144192

IUPAC5-chloro-3-(3-naphthalen-1-yloxypropyl)-7-phenyl-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2c(-c3ccccc3)cc(Cl)cc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C28H22ClNO3/c29-20-16-23(19-8-2-1-3-9-19)26-24(17-20)22(27(30-26)28(31)32)13-7-15-33-25-14-6-11-18-10-4-5-12-21(18)25/h1-6,8-12,14,16-17,30H,7,13,15H2,(H,31,32)
InChIKeyPDUAGLKATSBXMW-UHFFFAOYSA-N
MW455.94 g/mol
LogP7.35
Rot. Bonds7

About 5-chloro-3-(3-naphthalen-1-yloxypropyl)-7-phenyl-1H-indole-2-carboxylic acid

5-chloro-3-(3-naphthalen-1-yloxypropyl)-7-phenyl-1H-indole-2-carboxylic acid (PubChem CID 25144192) has the molecular formula C28H22ClNO3 and a molecular weight of 455.94 g/mol. Its IUPAC name is 5-chloro-3-(3-naphthalen-1-yloxypropyl)-7-phenyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-(3-naphthalen-1-yloxypropyl)-7-phenyl-1H-indole-2-carboxylic acid
PubChem CID25144192
Molecular FormulaC28H22ClNO3
Molecular Weight455.94 g/mol
Exact Mass455.13
IUPAC Name5-chloro-3-(3-naphthalen-1-yloxypropyl)-7-phenyl-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2c(-c3ccccc3)cc(Cl)cc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C28H22ClNO3/c29-20-16-23(19-8-2-1-3-9-19)26-24(17-20)22(27(30-26)28(31)32)13-7-15-33-25-14-6-11-18-10-4-5-12-21(18)25/h1-6,8-12,14,16-17,30H,7,13,15H2,(H,31,32)
InChIKeyPDUAGLKATSBXMW-UHFFFAOYSA-N
XLogP7.35
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.94
LogP ≤ 57.35
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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3-naphthalen-1-yloxypropyl)-7-phenyl-1H-indole-2-carboxylic acid?
The IUPAC name of 5-chloro-3-(3-naphthalen-1-yloxypropyl)-7-phenyl-1H-indole-2-carboxylic acid (CID 25144192) is 5-chloro-3-(3-naphthalen-1-yloxypropyl)-7-phenyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-3-(3-naphthalen-1-yloxypropyl)-7-phenyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-chloro-3-(3-naphthalen-1-yloxypropyl)-7-phenyl-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2c(-c3ccccc3)cc(Cl)cc2c1CCCOc1cccc2ccccc12.
What is the InChIKey of 5-chloro-3-(3-naphthalen-1-yloxypropyl)-7-phenyl-1H-indole-2-carboxylic acid?
The InChIKey is PDUAGLKATSBXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClNO3/c29-20-16-23(19-8-2-1-3-9-19)26-24(17-20)22(27(30-26)28(31)32)13-7-15-33-25-14-6-11-18-10-4-5-12-21(18)25/h1-6,8-12,14,16-17,30H,7,13,15H2,(H,31,32).
What are the key properties of 5-chloro-3-(3-naphthalen-1-yloxypropyl)-7-phenyl-1H-indole-2-carboxylic acid?
5-chloro-3-(3-naphthalen-1-yloxypropyl)-7-phenyl-1H-indole-2-carboxylic acid has a molecular weight of 455.94 g/mol, XLogP of 7.35, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(3-naphthalen-1-yloxypropyl)-7-phenyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 25144192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).