7-[5-amino-2-(trifluoromethoxy)phenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid

C29H23F3N2O4 — CID 25144196

IUPAC7-[5-amino-2-(trifluoromethoxy)phenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
SMILESNc1ccc(OC(F)(F)F)c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)c1
InChIInChI=1S/C29H23F3N2O4/c30-29(31,32)38-25-14-13-18(33)16-23(25)22-10-4-9-20-21(27(28(35)36)34-26(20)22)11-5-15-37-24-12-3-7-17-6-1-2-8-19(17)24/h1-4,6-10,12-14,16,34H,5,11,15,33H2,(H,35,36)
InChIKeyQNSSQWDDGCOSON-UHFFFAOYSA-N
MW520.51 g/mol
LogP7.18
Rot. Bonds8

About 7-[5-amino-2-(trifluoromethoxy)phenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid

7-[5-amino-2-(trifluoromethoxy)phenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid (PubChem CID 25144196) has the molecular formula C29H23F3N2O4 and a molecular weight of 520.51 g/mol. Its IUPAC name is 7-[5-amino-2-(trifluoromethoxy)phenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name7-[5-amino-2-(trifluoromethoxy)phenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
PubChem CID25144196
Molecular FormulaC29H23F3N2O4
Molecular Weight520.51 g/mol
Exact Mass520.16
IUPAC Name7-[5-amino-2-(trifluoromethoxy)phenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
SMILESNc1ccc(OC(F)(F)F)c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)c1
InChIInChI=1S/C29H23F3N2O4/c30-29(31,32)38-25-14-13-18(33)16-23(25)22-10-4-9-20-21(27(28(35)36)34-26(20)22)11-5-15-37-24-12-3-7-17-6-1-2-8-19(17)24/h1-4,6-10,12-14,16,34H,5,11,15,33H2,(H,35,36)
InChIKeyQNSSQWDDGCOSON-UHFFFAOYSA-N
XLogP7.18
TPSA97.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.51
LogP ≤ 57.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[5-amino-2-(trifluoromethoxy)phenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 7-[5-amino-2-(trifluoromethoxy)phenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid (CID 25144196) is 7-[5-amino-2-(trifluoromethoxy)phenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 7-[5-amino-2-(trifluoromethoxy)phenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 7-[5-amino-2-(trifluoromethoxy)phenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid is Nc1ccc(OC(F)(F)F)c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)c1.
What is the InChIKey of 7-[5-amino-2-(trifluoromethoxy)phenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?
The InChIKey is QNSSQWDDGCOSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N2O4/c30-29(31,32)38-25-14-13-18(33)16-23(25)22-10-4-9-20-21(27(28(35)36)34-26(20)22)11-5-15-37-24-12-3-7-17-6-1-2-8-19(17)24/h1-4,6-10,12-14,16,34H,5,11,15,33H2,(H,35,36).
What are the key properties of 7-[5-amino-2-(trifluoromethoxy)phenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?
7-[5-amino-2-(trifluoromethoxy)phenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid has a molecular weight of 520.51 g/mol, XLogP of 7.18, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-amino-2-(trifluoromethoxy)phenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 25144196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).