methyl 3-[2-[3-methylsulfanyl-6-(morpholine-4-carbonyl)indol-1-yl]pyrimidin-5-yl]benzoate;hydrate

C26H26N4O5S — CID 144998532

IUPACmethyl 3-[2-[3-methylsulfanyl-6-(morpholine-4-carbonyl)indol-1-yl]pyrimidin-5-yl]benzoate;hydrate
SMILESCOC(=O)c1cccc(-c2cnc(-n3cc(SC)c4ccc(C(=O)N5CCOCC5)cc43)nc2)c1.O
InChIInChI=1S/C26H24N4O4S.H2O/c1-33-25(32)19-5-3-4-17(12-19)20-14-27-26(28-15-20)30-16-23(35-2)21-7-6-18(13-22(21)30)24(31)29-8-10-34-11-9-29;/h3-7,12-16H,8-11H2,1-2H3;1H2
InChIKeyLRFIHQLACJPLJB-UHFFFAOYSA-N
MW506.58 g/mol
LogP3.24
Rot. Bonds5

About methyl 3-[2-[3-methylsulfanyl-6-(morpholine-4-carbonyl)indol-1-yl]pyrimidin-5-yl]benzoate;hydrate

methyl 3-[2-[3-methylsulfanyl-6-(morpholine-4-carbonyl)indol-1-yl]pyrimidin-5-yl]benzoate;hydrate (PubChem CID 144998532) has the molecular formula C26H26N4O5S and a molecular weight of 506.58 g/mol. Its IUPAC name is methyl 3-[2-[3-methylsulfanyl-6-(morpholine-4-carbonyl)indol-1-yl]pyrimidin-5-yl]benzoate;hydrate.

Molecular Properties

Compound Namemethyl 3-[2-[3-methylsulfanyl-6-(morpholine-4-carbonyl)indol-1-yl]pyrimidin-5-yl]benzoate;hydrate
PubChem CID144998532
Molecular FormulaC26H26N4O5S
Molecular Weight506.58 g/mol
Exact Mass506.16
IUPAC Namemethyl 3-[2-[3-methylsulfanyl-6-(morpholine-4-carbonyl)indol-1-yl]pyrimidin-5-yl]benzoate;hydrate
SMILESCOC(=O)c1cccc(-c2cnc(-n3cc(SC)c4ccc(C(=O)N5CCOCC5)cc43)nc2)c1.O
InChIInChI=1S/C26H24N4O4S.H2O/c1-33-25(32)19-5-3-4-17(12-19)20-14-27-26(28-15-20)30-16-23(35-2)21-7-6-18(13-22(21)30)24(31)29-8-10-34-11-9-29;/h3-7,12-16H,8-11H2,1-2H3;1H2
InChIKeyLRFIHQLACJPLJB-UHFFFAOYSA-N
XLogP3.24
TPSA118.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-methylsulfanyl-6-(morpholine-4-carbonyl)indol-1-yl]pyrimidin-5-yl]benzoate;hydrate?
The IUPAC name of methyl 3-[2-[3-methylsulfanyl-6-(morpholine-4-carbonyl)indol-1-yl]pyrimidin-5-yl]benzoate;hydrate (CID 144998532) is methyl 3-[2-[3-methylsulfanyl-6-(morpholine-4-carbonyl)indol-1-yl]pyrimidin-5-yl]benzoate;hydrate.
What is the SMILES notation for methyl 3-[2-[3-methylsulfanyl-6-(morpholine-4-carbonyl)indol-1-yl]pyrimidin-5-yl]benzoate;hydrate?
The canonical SMILES for methyl 3-[2-[3-methylsulfanyl-6-(morpholine-4-carbonyl)indol-1-yl]pyrimidin-5-yl]benzoate;hydrate is COC(=O)c1cccc(-c2cnc(-n3cc(SC)c4ccc(C(=O)N5CCOCC5)cc43)nc2)c1.O.
What is the InChIKey of methyl 3-[2-[3-methylsulfanyl-6-(morpholine-4-carbonyl)indol-1-yl]pyrimidin-5-yl]benzoate;hydrate?
The InChIKey is LRFIHQLACJPLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4S.H2O/c1-33-25(32)19-5-3-4-17(12-19)20-14-27-26(28-15-20)30-16-23(35-2)21-7-6-18(13-22(21)30)24(31)29-8-10-34-11-9-29;/h3-7,12-16H,8-11H2,1-2H3;1H2.
What are the key properties of methyl 3-[2-[3-methylsulfanyl-6-(morpholine-4-carbonyl)indol-1-yl]pyrimidin-5-yl]benzoate;hydrate?
methyl 3-[2-[3-methylsulfanyl-6-(morpholine-4-carbonyl)indol-1-yl]pyrimidin-5-yl]benzoate;hydrate has a molecular weight of 506.58 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-methylsulfanyl-6-(morpholine-4-carbonyl)indol-1-yl]pyrimidin-5-yl]benzoate;hydrate is sourced from PubChem (CID 144998532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).