4-bromo-1-[[4-[(1-methylpyrrolidin-3-yl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid

C28H26BrN3O4 — CID 142454100

IUPAC4-bromo-1-[[4-[(1-methylpyrrolidin-3-yl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid
SMILESCN1CCC(NC(=O)c2ccc(Cn3c(C(=O)O)cc4c(Br)cc(Oc5ccccc5)cc43)cc2)C1
InChIInChI=1S/C28H26BrN3O4/c1-31-12-11-20(17-31)30-27(33)19-9-7-18(8-10-19)16-32-25-14-22(36-21-5-3-2-4-6-21)13-24(29)23(25)15-26(32)28(34)35/h2-10,13-15,20H,11-12,16-17H2,1H3,(H,30,33)(H,34,35)
InChIKeyAKZFZSHWXCHGBG-UHFFFAOYSA-N
MW548.44 g/mol
LogP5.38
Rot. Bonds7

About 4-bromo-1-[[4-[(1-methylpyrrolidin-3-yl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid

4-bromo-1-[[4-[(1-methylpyrrolidin-3-yl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid (PubChem CID 142454100) has the molecular formula C28H26BrN3O4 and a molecular weight of 548.44 g/mol. Its IUPAC name is 4-bromo-1-[[4-[(1-methylpyrrolidin-3-yl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-[[4-[(1-methylpyrrolidin-3-yl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid
PubChem CID142454100
Molecular FormulaC28H26BrN3O4
Molecular Weight548.44 g/mol
Exact Mass547.11
IUPAC Name4-bromo-1-[[4-[(1-methylpyrrolidin-3-yl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid
SMILESCN1CCC(NC(=O)c2ccc(Cn3c(C(=O)O)cc4c(Br)cc(Oc5ccccc5)cc43)cc2)C1
InChIInChI=1S/C28H26BrN3O4/c1-31-12-11-20(17-31)30-27(33)19-9-7-18(8-10-19)16-32-25-14-22(36-21-5-3-2-4-6-21)13-24(29)23(25)15-26(32)28(34)35/h2-10,13-15,20H,11-12,16-17H2,1H3,(H,30,33)(H,34,35)
InChIKeyAKZFZSHWXCHGBG-UHFFFAOYSA-N
XLogP5.38
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.44
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-bromo-1-[[4-[(1-methylpyrrolidin-3-yl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[[4-[(1-methylpyrrolidin-3-yl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid?
The IUPAC name of 4-bromo-1-[[4-[(1-methylpyrrolidin-3-yl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid (CID 142454100) is 4-bromo-1-[[4-[(1-methylpyrrolidin-3-yl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-1-[[4-[(1-methylpyrrolidin-3-yl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid?
The canonical SMILES for 4-bromo-1-[[4-[(1-methylpyrrolidin-3-yl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid is CN1CCC(NC(=O)c2ccc(Cn3c(C(=O)O)cc4c(Br)cc(Oc5ccccc5)cc43)cc2)C1.
What is the InChIKey of 4-bromo-1-[[4-[(1-methylpyrrolidin-3-yl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid?
The InChIKey is AKZFZSHWXCHGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrN3O4/c1-31-12-11-20(17-31)30-27(33)19-9-7-18(8-10-19)16-32-25-14-22(36-21-5-3-2-4-6-21)13-24(29)23(25)15-26(32)28(34)35/h2-10,13-15,20H,11-12,16-17H2,1H3,(H,30,33)(H,34,35).
What are the key properties of 4-bromo-1-[[4-[(1-methylpyrrolidin-3-yl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid?
4-bromo-1-[[4-[(1-methylpyrrolidin-3-yl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid has a molecular weight of 548.44 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[[4-[(1-methylpyrrolidin-3-yl)carbamoyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid is sourced from PubChem (CID 142454100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).