2-[4-[[5-[[(1S)-1-(3,5-difluoro-4-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

C32H27F2N3O3 — CID 53389253

IUPAC2-[4-[[5-[[(1S)-1-(3,5-difluoro-4-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3c(F)cncc3F)cc12
InChIInChI=1S/C32H27F2N3O3/c1-18-20(3)37(17-21-8-10-22(11-9-21)24-6-4-5-7-25(24)32(39)40)29-13-12-23(14-26(18)29)31(38)36-19(2)30-27(33)15-35-16-28(30)34/h4-16,19H,17H2,1-3H3,(H,36,38)(H,39,40)/t19-/m0/s1
InChIKeyUTTYAFJRJPPQLF-IBGZPJMESA-N
MW539.58 g/mol
LogP6.84
Rot. Bonds7

About 2-[4-[[5-[[(1S)-1-(3,5-difluoro-4-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-[[(1S)-1-(3,5-difluoro-4-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 53389253) has the molecular formula C32H27F2N3O3 and a molecular weight of 539.58 g/mol. Its IUPAC name is 2-[4-[[5-[[(1S)-1-(3,5-difluoro-4-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-[[(1S)-1-(3,5-difluoro-4-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
PubChem CID53389253
Molecular FormulaC32H27F2N3O3
Molecular Weight539.58 g/mol
Exact Mass539.20
IUPAC Name2-[4-[[5-[[(1S)-1-(3,5-difluoro-4-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3c(F)cncc3F)cc12
InChIInChI=1S/C32H27F2N3O3/c1-18-20(3)37(17-21-8-10-22(11-9-21)24-6-4-5-7-25(24)32(39)40)29-13-12-23(14-26(18)29)31(38)36-19(2)30-27(33)15-35-16-28(30)34/h4-16,19H,17H2,1-3H3,(H,36,38)(H,39,40)/t19-/m0/s1
InChIKeyUTTYAFJRJPPQLF-IBGZPJMESA-N
XLogP6.84
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.58
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[[(1S)-1-(3,5-difluoro-4-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-[[(1S)-1-(3,5-difluoro-4-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (CID 53389253) is 2-[4-[[5-[[(1S)-1-(3,5-difluoro-4-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-[[(1S)-1-(3,5-difluoro-4-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-[[(1S)-1-(3,5-difluoro-4-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3c(F)cncc3F)cc12.
What is the InChIKey of 2-[4-[[5-[[(1S)-1-(3,5-difluoro-4-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is UTTYAFJRJPPQLF-IBGZPJMESA-N. The full InChI is InChI=1S/C32H27F2N3O3/c1-18-20(3)37(17-21-8-10-22(11-9-21)24-6-4-5-7-25(24)32(39)40)29-13-12-23(14-26(18)29)31(38)36-19(2)30-27(33)15-35-16-28(30)34/h4-16,19H,17H2,1-3H3,(H,36,38)(H,39,40)/t19-/m0/s1.
What are the key properties of 2-[4-[[5-[[(1S)-1-(3,5-difluoro-4-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-[[(1S)-1-(3,5-difluoro-4-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 539.58 g/mol, XLogP of 6.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[[(1S)-1-(3,5-difluoro-4-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 53389253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).