ethyl 4-[[1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate

C32H31ClFN3O5 — CID 67406252

IUPACethyl 4-[[1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC2CCCN2C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2F)cc1
InChIInChI=1S/C32H31ClFN3O5/c1-3-41-32(40)20-10-12-23(13-11-20)42-19-22-7-6-14-37(22)30(38)16-21-15-26(33)28(17-27(21)34)35-31(39)25-18-36(2)29-9-5-4-8-24(25)29/h4-5,8-13,15,17-18,22H,3,6-7,14,16,19H2,1-2H3,(H,35,39)
InChIKeyHABJGNNBIUQGHS-UHFFFAOYSA-N
MW592.07 g/mol
LogP6.01
Rot. Bonds9

About ethyl 4-[[1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate

ethyl 4-[[1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate (PubChem CID 67406252) has the molecular formula C32H31ClFN3O5 and a molecular weight of 592.07 g/mol. Its IUPAC name is ethyl 4-[[1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate
PubChem CID67406252
Molecular FormulaC32H31ClFN3O5
Molecular Weight592.07 g/mol
Exact Mass591.19
IUPAC Nameethyl 4-[[1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC2CCCN2C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2F)cc1
InChIInChI=1S/C32H31ClFN3O5/c1-3-41-32(40)20-10-12-23(13-11-20)42-19-22-7-6-14-37(22)30(38)16-21-15-26(33)28(17-27(21)34)35-31(39)25-18-36(2)29-9-5-4-8-24(25)29/h4-5,8-13,15,17-18,22H,3,6-7,14,16,19H2,1-2H3,(H,35,39)
InChIKeyHABJGNNBIUQGHS-UHFFFAOYSA-N
XLogP6.01
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.07
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate 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 ethyl 4-[[1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate?
The IUPAC name of ethyl 4-[[1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate (CID 67406252) is ethyl 4-[[1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate.
What is the SMILES notation for ethyl 4-[[1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate?
The canonical SMILES for ethyl 4-[[1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate is CCOC(=O)c1ccc(OCC2CCCN2C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2F)cc1.
What is the InChIKey of ethyl 4-[[1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate?
The InChIKey is HABJGNNBIUQGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClFN3O5/c1-3-41-32(40)20-10-12-23(13-11-20)42-19-22-7-6-14-37(22)30(38)16-21-15-26(33)28(17-27(21)34)35-31(39)25-18-36(2)29-9-5-4-8-24(25)29/h4-5,8-13,15,17-18,22H,3,6-7,14,16,19H2,1-2H3,(H,35,39).
What are the key properties of ethyl 4-[[1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate?
ethyl 4-[[1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate has a molecular weight of 592.07 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate is sourced from PubChem (CID 67406252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).