6-chloro-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid

C22H22ClNO3 — CID 71545825

IUPAC6-chloro-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2cc(Cl)ccc2c1CCCOc1cccc2c1CCCC2
InChIInChI=1S/C22H22ClNO3/c23-15-10-11-17-18(21(22(25)26)24-19(17)13-15)8-4-12-27-20-9-3-6-14-5-1-2-7-16(14)20/h3,6,9-11,13,24H,1-2,4-5,7-8,12H2,(H,25,26)
InChIKeyZDLVOWQMOKZHBK-UHFFFAOYSA-N
MW383.88 g/mol
LogP5.41
Rot. Bonds6

About 6-chloro-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid

6-chloro-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid (PubChem CID 71545825) has the molecular formula C22H22ClNO3 and a molecular weight of 383.88 g/mol. Its IUPAC name is 6-chloro-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid
PubChem CID71545825
Molecular FormulaC22H22ClNO3
Molecular Weight383.88 g/mol
Exact Mass383.13
IUPAC Name6-chloro-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2cc(Cl)ccc2c1CCCOc1cccc2c1CCCC2
InChIInChI=1S/C22H22ClNO3/c23-15-10-11-17-18(21(22(25)26)24-19(17)13-15)8-4-12-27-20-9-3-6-14-5-1-2-7-16(14)20/h3,6,9-11,13,24H,1-2,4-5,7-8,12H2,(H,25,26)
InChIKeyZDLVOWQMOKZHBK-UHFFFAOYSA-N
XLogP5.41
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.88
LogP ≤ 55.41
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 6-chloro-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 6-chloro-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid (CID 71545825) is 6-chloro-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2cc(Cl)ccc2c1CCCOc1cccc2c1CCCC2.
What is the InChIKey of 6-chloro-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid?
The InChIKey is ZDLVOWQMOKZHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO3/c23-15-10-11-17-18(21(22(25)26)24-19(17)13-15)8-4-12-27-20-9-3-6-14-5-1-2-7-16(14)20/h3,6,9-11,13,24H,1-2,4-5,7-8,12H2,(H,25,26).
What are the key properties of 6-chloro-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid?
6-chloro-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid has a molecular weight of 383.88 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 71545825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).