methyl 2-[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-methylpropanoate

C28H28ClN5O5S — CID 10076965

IUPACmethyl 2-[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-methylpropanoate
SMILESCOC(=O)C(C)(C)Oc1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c(NC(=O)c2nc3c(s2)CN(C)CC3)c1
InChIInChI=1S/C28H28ClN5O5S/c1-28(2,27(37)38-4)39-17-6-8-19(31-24(35)22-12-15-11-16(29)5-7-18(15)30-22)21(13-17)32-25(36)26-33-20-9-10-34(3)14-23(20)40-26/h5-8,11-13,30H,9-10,14H2,1-4H3,(H,31,35)(H,32,36)
InChIKeyBGIPEWQFMBRIII-UHFFFAOYSA-N
MW582.08 g/mol
LogP5.10
Rot. Bonds7

About methyl 2-[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-methylpropanoate

methyl 2-[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-methylpropanoate (PubChem CID 10076965) has the molecular formula C28H28ClN5O5S and a molecular weight of 582.08 g/mol. Its IUPAC name is methyl 2-[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-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[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-methylpropanoate
PubChem CID10076965
Molecular FormulaC28H28ClN5O5S
Molecular Weight582.08 g/mol
Exact Mass581.15
IUPAC Namemethyl 2-[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-methylpropanoate
SMILESCOC(=O)C(C)(C)Oc1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c(NC(=O)c2nc3c(s2)CN(C)CC3)c1
InChIInChI=1S/C28H28ClN5O5S/c1-28(2,27(37)38-4)39-17-6-8-19(31-24(35)22-12-15-11-16(29)5-7-18(15)30-22)21(13-17)32-25(36)26-33-20-9-10-34(3)14-23(20)40-26/h5-8,11-13,30H,9-10,14H2,1-4H3,(H,31,35)(H,32,36)
InChIKeyBGIPEWQFMBRIII-UHFFFAOYSA-N
XLogP5.10
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.08
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 2-[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-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[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-methylpropanoate?
The IUPAC name of methyl 2-[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-methylpropanoate (CID 10076965) is methyl 2-[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-methylpropanoate.
What is the SMILES notation for methyl 2-[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-methylpropanoate?
The canonical SMILES for methyl 2-[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-methylpropanoate is COC(=O)C(C)(C)Oc1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c(NC(=O)c2nc3c(s2)CN(C)CC3)c1.
What is the InChIKey of methyl 2-[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-methylpropanoate?
The InChIKey is BGIPEWQFMBRIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O5S/c1-28(2,27(37)38-4)39-17-6-8-19(31-24(35)22-12-15-11-16(29)5-7-18(15)30-22)21(13-17)32-25(36)26-33-20-9-10-34(3)14-23(20)40-26/h5-8,11-13,30H,9-10,14H2,1-4H3,(H,31,35)(H,32,36).
What are the key properties of methyl 2-[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-methylpropanoate?
methyl 2-[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-methylpropanoate has a molecular weight of 582.08 g/mol, XLogP of 5.10, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[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-methylpropanoate is sourced from PubChem (CID 10076965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).