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

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

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Related Compounds

[1-[5-(2-chlorophenyl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-morpholin-4-ylmethanone
CID 118666113
[1-[5-(1-methylpyrazol-3-yl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-morpholin-4-ylmethanone
CID 144998554
[3-methylsulfanyl-1-[5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]indol-6-yl]-morpholin-4-ylmethanone;hydrate
CID 144998436
methyl 1-(5-bromopyrimidin-2-yl)-3-methylsulfanylindole-6-carboxylate
CID 118666039
[1-[5-(2,6-difluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-morpholin-4-ylmethanone
CID 118666196
tert-butyl 4-[1-[5-(2-cyanophenyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carbonyl]piperazine-1-carboxylate
CID 118666152
6-[2-[3-methylsulfinyl-6-(morpholine-4-carbonyl)indol-1-yl]pyrimidin-5-yl]pyridine-2-carbonitrile
CID 118671997
[1-[1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carbonyl]pyrrolidin-3-yl]carbamic acid
CID 118676801
[1-[5-[4-(cyclopropylmethylamino)-2-pyridinyl]pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-morpholin-4-ylmethanone
CID 118666097
[1-[5-[4-(dimethylamino)-2-pyridinyl]pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-morpholin-4-ylmethanone
CID 118666107
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone;hydrate
CID 144998466
[3-[3-(5-chloro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone
CID 59699915

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).