methyl 1-[[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]methyl]cyclopropane-1-carboxylate

C29H28ClN5O5S — CID 54584280

IUPACmethyl 1-[[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]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(COc2ccc(NC(=O)c3cc4cc(Cl)ccc4[nH]3)c(NC(=O)c3nc4c(s3)CN(C)CC4)c2)CC1
InChIInChI=1S/C29H28ClN5O5S/c1-35-10-7-21-24(14-35)41-27(34-21)26(37)33-22-13-18(40-15-29(8-9-29)28(38)39-2)4-6-20(22)32-25(36)23-12-16-11-17(30)3-5-19(16)31-23/h3-6,11-13,31H,7-10,14-15H2,1-2H3,(H,32,36)(H,33,37)
InChIKeyATWQMCBNIYPQNG-UHFFFAOYSA-N
MW594.09 g/mol
LogP5.10
Rot. Bonds8

About methyl 1-[[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]methyl]cyclopropane-1-carboxylate

methyl 1-[[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]methyl]cyclopropane-1-carboxylate (PubChem CID 54584280) has the molecular formula C29H28ClN5O5S and a molecular weight of 594.09 g/mol. Its IUPAC name is methyl 1-[[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]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[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]methyl]cyclopropane-1-carboxylate
PubChem CID54584280
Molecular FormulaC29H28ClN5O5S
Molecular Weight594.09 g/mol
Exact Mass593.15
IUPAC Namemethyl 1-[[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]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(COc2ccc(NC(=O)c3cc4cc(Cl)ccc4[nH]3)c(NC(=O)c3nc4c(s3)CN(C)CC4)c2)CC1
InChIInChI=1S/C29H28ClN5O5S/c1-35-10-7-21-24(14-35)41-27(34-21)26(37)33-22-13-18(40-15-29(8-9-29)28(38)39-2)4-6-20(22)32-25(36)23-12-16-11-17(30)3-5-19(16)31-23/h3-6,11-13,31H,7-10,14-15H2,1-2H3,(H,32,36)(H,33,37)
InChIKeyATWQMCBNIYPQNG-UHFFFAOYSA-N
XLogP5.10
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.09
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 1-[[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]methyl]cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[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]methyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[[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]methyl]cyclopropane-1-carboxylate (CID 54584280) is methyl 1-[[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]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[[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]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[[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]methyl]cyclopropane-1-carboxylate is COC(=O)C1(COc2ccc(NC(=O)c3cc4cc(Cl)ccc4[nH]3)c(NC(=O)c3nc4c(s3)CN(C)CC4)c2)CC1.
What is the InChIKey of methyl 1-[[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]methyl]cyclopropane-1-carboxylate?
The InChIKey is ATWQMCBNIYPQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O5S/c1-35-10-7-21-24(14-35)41-27(34-21)26(37)33-22-13-18(40-15-29(8-9-29)28(38)39-2)4-6-20(22)32-25(36)23-12-16-11-17(30)3-5-19(16)31-23/h3-6,11-13,31H,7-10,14-15H2,1-2H3,(H,32,36)(H,33,37).
What are the key properties of methyl 1-[[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]methyl]cyclopropane-1-carboxylate?
methyl 1-[[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]methyl]cyclopropane-1-carboxylate has a molecular weight of 594.09 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[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]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 54584280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).