1-benzyl-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid

C29H25NO3 — CID 71545828

IUPAC1-benzyl-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(CCCOc2cccc3ccccc23)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C29H25NO3/c31-29(32)28-25(16-9-19-33-27-18-8-13-22-12-4-5-14-23(22)27)24-15-6-7-17-26(24)30(28)20-21-10-2-1-3-11-21/h1-8,10-15,17-18H,9,16,19-20H2,(H,31,32)
InChIKeyCNJNWDNCFPGKQS-UHFFFAOYSA-N
MW435.52 g/mol
LogP6.55
Rot. Bonds8

About 1-benzyl-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid

1-benzyl-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid (PubChem CID 71545828) has the molecular formula C29H25NO3 and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-benzyl-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
PubChem CID71545828
Molecular FormulaC29H25NO3
Molecular Weight435.52 g/mol
Exact Mass435.18
IUPAC Name1-benzyl-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(CCCOc2cccc3ccccc23)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C29H25NO3/c31-29(32)28-25(16-9-19-33-27-18-8-13-22-12-4-5-14-23(22)27)24-15-6-7-17-26(24)30(28)20-21-10-2-1-3-11-21/h1-8,10-15,17-18H,9,16,19-20H2,(H,31,32)
InChIKeyCNJNWDNCFPGKQS-UHFFFAOYSA-N
XLogP6.55
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-benzyl-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?
The IUPAC name of 1-benzyl-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid (CID 71545828) is 1-benzyl-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?
The canonical SMILES for 1-benzyl-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid is O=C(O)c1c(CCCOc2cccc3ccccc23)c2ccccc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?
The InChIKey is CNJNWDNCFPGKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO3/c31-29(32)28-25(16-9-19-33-27-18-8-13-22-12-4-5-14-23(22)27)24-15-6-7-17-26(24)30(28)20-21-10-2-1-3-11-21/h1-8,10-15,17-18H,9,16,19-20H2,(H,31,32).
What are the key properties of 1-benzyl-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?
1-benzyl-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid has a molecular weight of 435.52 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid is sourced from PubChem (CID 71545828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).