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

C29H29NO3 — CID 68935925

IUPAC7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid
SMILESCc1ccccc1-c1cccc2c(CCCOc3cccc4c3CCCC4)c(C(=O)O)[nH]c12
InChIInChI=1S/C29H29NO3/c1-19-9-2-4-12-21(19)23-14-7-15-24-25(28(29(31)32)30-27(23)24)16-8-18-33-26-17-6-11-20-10-3-5-13-22(20)26/h2,4,6-7,9,11-12,14-15,17,30H,3,5,8,10,13,16,18H2,1H3,(H,31,32)
InChIKeyXMMADTDLICKLMQ-UHFFFAOYSA-N
MW439.56 g/mol
LogP6.73
Rot. Bonds7

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

7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid (PubChem CID 68935925) has the molecular formula C29H29NO3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid
PubChem CID68935925
Molecular FormulaC29H29NO3
Molecular Weight439.56 g/mol
Exact Mass439.21
IUPAC Name7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid
SMILESCc1ccccc1-c1cccc2c(CCCOc3cccc4c3CCCC4)c(C(=O)O)[nH]c12
InChIInChI=1S/C29H29NO3/c1-19-9-2-4-12-21(19)23-14-7-15-24-25(28(29(31)32)30-27(23)24)16-8-18-33-26-17-6-11-20-10-3-5-13-22(20)26/h2,4,6-7,9,11-12,14-15,17,30H,3,5,8,10,13,16,18H2,1H3,(H,31,32)
InChIKeyXMMADTDLICKLMQ-UHFFFAOYSA-N
XLogP6.73
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 56.73
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 7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid (CID 68935925) is 7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid is Cc1ccccc1-c1cccc2c(CCCOc3cccc4c3CCCC4)c(C(=O)O)[nH]c12.
What is the InChIKey of 7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid?
The InChIKey is XMMADTDLICKLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO3/c1-19-9-2-4-12-21(19)23-14-7-15-24-25(28(29(31)32)30-27(23)24)16-8-18-33-26-17-6-11-20-10-3-5-13-22(20)26/h2,4,6-7,9,11-12,14-15,17,30H,3,5,8,10,13,16,18H2,1H3,(H,31,32).
What are the key properties of 7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid?
7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid has a molecular weight of 439.56 g/mol, XLogP of 6.73, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 68935925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).