methyl 3-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]-2,2-dimethylpropanoate

C29H30ClN5O5S — CID 54584279

IUPACmethyl 3-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c(NC(=O)c2nc3c(s2)CN(C)CC3)c1
InChIInChI=1S/C29H30ClN5O5S/c1-29(2,28(38)39-4)15-40-18-6-8-20(32-25(36)23-12-16-11-17(30)5-7-19(16)31-23)22(13-18)33-26(37)27-34-21-9-10-35(3)14-24(21)41-27/h5-8,11-13,31H,9-10,14-15H2,1-4H3,(H,32,36)(H,33,37)
InChIKeyJXOARYLSDBKQPT-UHFFFAOYSA-N
MW596.11 g/mol
LogP5.35
Rot. Bonds8

About methyl 3-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]-2,2-dimethylpropanoate

methyl 3-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]-2,2-dimethylpropanoate (PubChem CID 54584279) has the molecular formula C29H30ClN5O5S and a molecular weight of 596.11 g/mol. Its IUPAC name is methyl 3-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]-2,2-dimethylpropanoate
PubChem CID54584279
Molecular FormulaC29H30ClN5O5S
Molecular Weight596.11 g/mol
Exact Mass595.17
IUPAC Namemethyl 3-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c(NC(=O)c2nc3c(s2)CN(C)CC3)c1
InChIInChI=1S/C29H30ClN5O5S/c1-29(2,28(38)39-4)15-40-18-6-8-20(32-25(36)23-12-16-11-17(30)5-7-19(16)31-23)22(13-18)33-26(37)27-34-21-9-10-35(3)14-24(21)41-27/h5-8,11-13,31H,9-10,14-15H2,1-4H3,(H,32,36)(H,33,37)
InChIKeyJXOARYLSDBKQPT-UHFFFAOYSA-N
XLogP5.35
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.11
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 3-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]-2,2-dimethylpropanoate 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 methyl 3-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]-2,2-dimethylpropanoate (CID 54584279) is methyl 3-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]-2,2-dimethylpropanoate is COC(=O)C(C)(C)COc1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c(NC(=O)c2nc3c(s2)CN(C)CC3)c1.
What is the InChIKey of methyl 3-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]-2,2-dimethylpropanoate?
The InChIKey is JXOARYLSDBKQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O5S/c1-29(2,28(38)39-4)15-40-18-6-8-20(32-25(36)23-12-16-11-17(30)5-7-19(16)31-23)22(13-18)33-26(37)27-34-21-9-10-35(3)14-24(21)41-27/h5-8,11-13,31H,9-10,14-15H2,1-4H3,(H,32,36)(H,33,37).
What are the key properties of methyl 3-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]-2,2-dimethylpropanoate?
methyl 3-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]-2,2-dimethylpropanoate has a molecular weight of 596.11 g/mol, XLogP of 5.35, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]phenoxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 54584279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).