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

C35H32N2O4 — CID 53470382

IUPAC2-[4-[[5-[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)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)c3ccc4c(c3)CCO4)cc12
InChIInChI=1S/C35H32N2O4/c1-21-23(3)37(20-24-8-10-25(11-9-24)29-6-4-5-7-30(29)35(39)40)32-14-12-28(19-31(21)32)34(38)36-22(2)26-13-15-33-27(18-26)16-17-41-33/h4-15,18-19,22H,16-17,20H2,1-3H3,(H,36,38)(H,39,40)/t22-/m0/s1
InChIKeyPSSTXJCYPGOARP-QFIPXVFZSA-N
MW544.65 g/mol
LogP7.10
Rot. Bonds7

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

2-[4-[[5-[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 53470382) has the molecular formula C35H32N2O4 and a molecular weight of 544.65 g/mol. Its IUPAC name is 2-[4-[[5-[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
PubChem CID53470382
Molecular FormulaC35H32N2O4
Molecular Weight544.65 g/mol
Exact Mass544.24
IUPAC Name2-[4-[[5-[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)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)c3ccc4c(c3)CCO4)cc12
InChIInChI=1S/C35H32N2O4/c1-21-23(3)37(20-24-8-10-25(11-9-24)29-6-4-5-7-30(29)35(39)40)32-14-12-28(19-31(21)32)34(38)36-22(2)26-13-15-33-27(18-26)16-17-41-33/h4-15,18-19,22H,16-17,20H2,1-3H3,(H,36,38)(H,39,40)/t22-/m0/s1
InChIKeyPSSTXJCYPGOARP-QFIPXVFZSA-N
XLogP7.10
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 57.10
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-(2,3-dihydro-1-benzofuran-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (CID 53470382) is 2-[4-[[5-[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)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)c3ccc4c(c3)CCO4)cc12.
What is the InChIKey of 2-[4-[[5-[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is PSSTXJCYPGOARP-QFIPXVFZSA-N. The full InChI is InChI=1S/C35H32N2O4/c1-21-23(3)37(20-24-8-10-25(11-9-24)29-6-4-5-7-30(29)35(39)40)32-14-12-28(19-31(21)32)34(38)36-22(2)26-13-15-33-27(18-26)16-17-41-33/h4-15,18-19,22H,16-17,20H2,1-3H3,(H,36,38)(H,39,40)/t22-/m0/s1.
What are the key properties of 2-[4-[[5-[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 544.65 g/mol, XLogP of 7.10, 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-(2,3-dihydro-1-benzofuran-5-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 53470382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).