1-[(5-chloro-2-cyclopentyloxyphenyl)methyl]indole-4-carboxylic acid

C21H20ClNO3 — CID 89444476

IUPAC1-[(5-chloro-2-cyclopentyloxyphenyl)methyl]indole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1ccn2Cc1cc(Cl)ccc1OC1CCCC1
InChIInChI=1S/C21H20ClNO3/c22-15-8-9-20(26-16-4-1-2-5-16)14(12-15)13-23-11-10-17-18(21(24)25)6-3-7-19(17)23/h3,6-12,16H,1-2,4-5,13H2,(H,24,25)
InChIKeyIKHSCDCINBKNKX-UHFFFAOYSA-N
MW369.85 g/mol
LogP5.36
Rot. Bonds5

About 1-[(5-chloro-2-cyclopentyloxyphenyl)methyl]indole-4-carboxylic acid

1-[(5-chloro-2-cyclopentyloxyphenyl)methyl]indole-4-carboxylic acid (PubChem CID 89444476) has the molecular formula C21H20ClNO3 and a molecular weight of 369.85 g/mol. Its IUPAC name is 1-[(5-chloro-2-cyclopentyloxyphenyl)methyl]indole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-2-cyclopentyloxyphenyl)methyl]indole-4-carboxylic acid
PubChem CID89444476
Molecular FormulaC21H20ClNO3
Molecular Weight369.85 g/mol
Exact Mass369.11
IUPAC Name1-[(5-chloro-2-cyclopentyloxyphenyl)methyl]indole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1ccn2Cc1cc(Cl)ccc1OC1CCCC1
InChIInChI=1S/C21H20ClNO3/c22-15-8-9-20(26-16-4-1-2-5-16)14(12-15)13-23-11-10-17-18(21(24)25)6-3-7-19(17)23/h3,6-12,16H,1-2,4-5,13H2,(H,24,25)
InChIKeyIKHSCDCINBKNKX-UHFFFAOYSA-N
XLogP5.36
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.85
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-cyclopentyloxyphenyl)methyl]indole-4-carboxylic acid?
The IUPAC name of 1-[(5-chloro-2-cyclopentyloxyphenyl)methyl]indole-4-carboxylic acid (CID 89444476) is 1-[(5-chloro-2-cyclopentyloxyphenyl)methyl]indole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-2-cyclopentyloxyphenyl)methyl]indole-4-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-2-cyclopentyloxyphenyl)methyl]indole-4-carboxylic acid is O=C(O)c1cccc2c1ccn2Cc1cc(Cl)ccc1OC1CCCC1.
What is the InChIKey of 1-[(5-chloro-2-cyclopentyloxyphenyl)methyl]indole-4-carboxylic acid?
The InChIKey is IKHSCDCINBKNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO3/c22-15-8-9-20(26-16-4-1-2-5-16)14(12-15)13-23-11-10-17-18(21(24)25)6-3-7-19(17)23/h3,6-12,16H,1-2,4-5,13H2,(H,24,25).
What are the key properties of 1-[(5-chloro-2-cyclopentyloxyphenyl)methyl]indole-4-carboxylic acid?
1-[(5-chloro-2-cyclopentyloxyphenyl)methyl]indole-4-carboxylic acid has a molecular weight of 369.85 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-cyclopentyloxyphenyl)methyl]indole-4-carboxylic acid is sourced from PubChem (CID 89444476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).