3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-2-carboxylic acid

C35H32F3NO5 — CID 142136314

About 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-2-carboxylic acid

3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 142136314) has the molecular formula C35H32F3NO5 and a molecular weight of 603.64 g/mol. Its IUPAC name is 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-2-carboxylic acid
• PubChem CID: 142136314
• Molecular Formula: C35H32F3NO5
• Molecular Weight: 603.64 g/mol
• Exact Mass: 603.22
• IUPAC Name: 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-2-carboxylic acid
• SMILES: COc1cccc(CN2c3ccc(OCc4cccc(C(F)(F)F)c4)cc3C(c3ccc(OCC4CC4)cc3)C2C(=O)O)c1
• InChI: InChI=1S/C35H32F3NO5/c1-42-28-7-3-4-23(17-28)19-39-31-15-14-29(44-21-24-5-2-6-26(16-24)35(36,37)38)18-30(31)32(33(39)34(40)41)25-10-12-27(13-11-25)43-20-22-8-9-22/h2-7,10-18,22,32-33H,8-9,19-21H2,1H3,(H,40,41)
• InChIKey: VFPWDGZIIYKXSY-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.64
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-2-carboxylic acid?

The IUPAC name of 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-2-carboxylic acid (CID 142136314) is 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-2-carboxylic acid.

What is the SMILES notation for 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-2-carboxylic acid?

The canonical SMILES for 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-2-carboxylic acid is COc1cccc(CN2c3ccc(OCc4cccc(C(F)(F)F)c4)cc3C(c3ccc(OCC4CC4)cc3)C2C(=O)O)c1.

What is the InChIKey of 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-2-carboxylic acid?

The InChIKey is VFPWDGZIIYKXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3NO5/c1-42-28-7-3-4-23(17-28)19-39-31-15-14-29(44-21-24-5-2-6-26(16-24)35(36,37)38)18-30(31)32(33(39)34(40)41)25-10-12-27(13-11-25)43-20-22-8-9-22/h2-7,10-18,22,32-33H,8-9,19-21H2,1H3,(H,40,41).

What are the key properties of 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-2-carboxylic acid?

3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 603.64 g/mol, XLogP of 7.69, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 142136314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).