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

C35H32N2O5 — CID 71074519

IUPAC2-[4-[[5-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-3-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)C3COc4ccccc4O3)cc12
InChIInChI=1S/C35H32N2O5/c1-21-23(3)37(19-24-12-14-25(15-13-24)27-8-4-5-9-28(27)35(39)40)30-17-16-26(18-29(21)30)34(38)36-22(2)33-20-41-31-10-6-7-11-32(31)42-33/h4-18,22,33H,19-20H2,1-3H3,(H,36,38)(H,39,40)/t22-,33?/m0/s1
InChIKeyGUSPKESWPXTEMH-LJPZCQIFSA-N
MW560.65 g/mol
LogP6.63
Rot. Bonds7

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

2-[4-[[5-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71074519) has the molecular formula C35H32N2O5 and a molecular weight of 560.65 g/mol. Its IUPAC name is 2-[4-[[5-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71074519
Molecular FormulaC35H32N2O5
Molecular Weight560.65 g/mol
Exact Mass560.23
IUPAC Name2-[4-[[5-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-3-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)C3COc4ccccc4O3)cc12
InChIInChI=1S/C35H32N2O5/c1-21-23(3)37(19-24-12-14-25(15-13-24)27-8-4-5-9-28(27)35(39)40)30-17-16-26(18-29(21)30)34(38)36-22(2)33-20-41-31-10-6-7-11-32(31)42-33/h4-18,22,33H,19-20H2,1-3H3,(H,36,38)(H,39,40)/t22-,33?/m0/s1
InChIKeyGUSPKESWPXTEMH-LJPZCQIFSA-N
XLogP6.63
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.65
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-1,4-benzodioxin-3-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (CID 71074519) is 2-[4-[[5-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-3-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-1,4-benzodioxin-3-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-3-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)C3COc4ccccc4O3)cc12.
What is the InChIKey of 2-[4-[[5-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is GUSPKESWPXTEMH-LJPZCQIFSA-N. The full InChI is InChI=1S/C35H32N2O5/c1-21-23(3)37(19-24-12-14-25(15-13-24)27-8-4-5-9-28(27)35(39)40)30-17-16-26(18-29(21)30)34(38)36-22(2)33-20-41-31-10-6-7-11-32(31)42-33/h4-18,22,33H,19-20H2,1-3H3,(H,36,38)(H,39,40)/t22-,33?/m0/s1.
What are the key properties of 2-[4-[[5-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 560.65 g/mol, XLogP of 6.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71074519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).