1-[[5-[4-[(3-fluorophenyl)methoxy]phenyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid

C29H28FNO3 — CID 139461775

IUPAC1-[[5-[4-[(3-fluorophenyl)methoxy]phenyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CN2CC3(Cc4ccc(-c5ccc(OCc6cccc(F)c6)cc5)cc4C3)C2)CC1
InChIInChI=1S/C29H28FNO3/c30-25-3-1-2-20(12-25)16-34-26-8-6-21(7-9-26)22-4-5-23-14-28(15-24(23)13-22)17-31(18-28)19-29(10-11-29)27(32)33/h1-9,12-13H,10-11,14-19H2,(H,32,33)
InChIKeyQVVVQPRWQJTDOK-UHFFFAOYSA-N
MW457.55 g/mol
LogP5.34
Rot. Bonds7

About 1-[[5-[4-[(3-fluorophenyl)methoxy]phenyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid

1-[[5-[4-[(3-fluorophenyl)methoxy]phenyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 139461775) has the molecular formula C29H28FNO3 and a molecular weight of 457.55 g/mol. Its IUPAC name is 1-[[5-[4-[(3-fluorophenyl)methoxy]phenyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[4-[(3-fluorophenyl)methoxy]phenyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid
PubChem CID139461775
Molecular FormulaC29H28FNO3
Molecular Weight457.55 g/mol
Exact Mass457.21
IUPAC Name1-[[5-[4-[(3-fluorophenyl)methoxy]phenyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CN2CC3(Cc4ccc(-c5ccc(OCc6cccc(F)c6)cc5)cc4C3)C2)CC1
InChIInChI=1S/C29H28FNO3/c30-25-3-1-2-20(12-25)16-34-26-8-6-21(7-9-26)22-4-5-23-14-28(15-24(23)13-22)17-31(18-28)19-29(10-11-29)27(32)33/h1-9,12-13H,10-11,14-19H2,(H,32,33)
InChIKeyQVVVQPRWQJTDOK-UHFFFAOYSA-N
XLogP5.34
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[4-[(3-fluorophenyl)methoxy]phenyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-[4-[(3-fluorophenyl)methoxy]phenyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid (CID 139461775) is 1-[[5-[4-[(3-fluorophenyl)methoxy]phenyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-[4-[(3-fluorophenyl)methoxy]phenyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-[4-[(3-fluorophenyl)methoxy]phenyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid is O=C(O)C1(CN2CC3(Cc4ccc(-c5ccc(OCc6cccc(F)c6)cc5)cc4C3)C2)CC1.
What is the InChIKey of 1-[[5-[4-[(3-fluorophenyl)methoxy]phenyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is QVVVQPRWQJTDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FNO3/c30-25-3-1-2-20(12-25)16-34-26-8-6-21(7-9-26)22-4-5-23-14-28(15-24(23)13-22)17-31(18-28)19-29(10-11-29)27(32)33/h1-9,12-13H,10-11,14-19H2,(H,32,33).
What are the key properties of 1-[[5-[4-[(3-fluorophenyl)methoxy]phenyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid?
1-[[5-[4-[(3-fluorophenyl)methoxy]phenyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 457.55 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[4-[(3-fluorophenyl)methoxy]phenyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 139461775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).