methyl 5-[(1-benzylindol-5-yl)methyl]-2-methylsulfanylpyrimidine-4-carboxylate

C23H21N3O2S — CID 159133612

IUPACmethyl 5-[(1-benzylindol-5-yl)methyl]-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(SC)ncc1Cc1ccc2c(ccn2Cc2ccccc2)c1
InChIInChI=1S/C23H21N3O2S/c1-28-22(27)21-19(14-24-23(25-21)29-2)13-17-8-9-20-18(12-17)10-11-26(20)15-16-6-4-3-5-7-16/h3-12,14H,13,15H2,1-2H3
InChIKeyMJPMPKRKDINJNV-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.58
Rot. Bonds6

About methyl 5-[(1-benzylindol-5-yl)methyl]-2-methylsulfanylpyrimidine-4-carboxylate

methyl 5-[(1-benzylindol-5-yl)methyl]-2-methylsulfanylpyrimidine-4-carboxylate (PubChem CID 159133612) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is methyl 5-[(1-benzylindol-5-yl)methyl]-2-methylsulfanylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1-benzylindol-5-yl)methyl]-2-methylsulfanylpyrimidine-4-carboxylate
PubChem CID159133612
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Namemethyl 5-[(1-benzylindol-5-yl)methyl]-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(SC)ncc1Cc1ccc2c(ccn2Cc2ccccc2)c1
InChIInChI=1S/C23H21N3O2S/c1-28-22(27)21-19(14-24-23(25-21)29-2)13-17-8-9-20-18(12-17)10-11-26(20)15-16-6-4-3-5-7-16/h3-12,14H,13,15H2,1-2H3
InChIKeyMJPMPKRKDINJNV-UHFFFAOYSA-N
XLogP4.58
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-ethylpyridine-3-carboxylate
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1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-propan-2-ylbenzoate
CID 157422020
2-(1-benzylindol-5-yl)acetic acid
CID 71441824
2-[(1-benzylindol-5-yl)methyl]-5-chlorobenzoic acid
CID 157427353
methyl 2-[[1-[(3-bromophenyl)methyl]indol-5-yl]methyl]-5-chlorobenzoate
CID 159752116
methyl 1-[(4-fluorophenyl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate
CID 44549659
methyl 2-[(1-benzyl-6-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
CID 159890108
5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoate
CID 158596304
(E)-5-(1-benzylindol-5-yl)-N-hydroxy-4-oxopent-2-enamide
CID 58460273
methyl 1-[(3-methylphenyl)methyl]indole-5-carboxylate
CID 156703114
1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid
CID 63748947
5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate
CID 158683680

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1-benzylindol-5-yl)methyl]-2-methylsulfanylpyrimidine-4-carboxylate?
The IUPAC name of methyl 5-[(1-benzylindol-5-yl)methyl]-2-methylsulfanylpyrimidine-4-carboxylate (CID 159133612) is methyl 5-[(1-benzylindol-5-yl)methyl]-2-methylsulfanylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-[(1-benzylindol-5-yl)methyl]-2-methylsulfanylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-[(1-benzylindol-5-yl)methyl]-2-methylsulfanylpyrimidine-4-carboxylate is COC(=O)c1nc(SC)ncc1Cc1ccc2c(ccn2Cc2ccccc2)c1.
What is the InChIKey of methyl 5-[(1-benzylindol-5-yl)methyl]-2-methylsulfanylpyrimidine-4-carboxylate?
The InChIKey is MJPMPKRKDINJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-28-22(27)21-19(14-24-23(25-21)29-2)13-17-8-9-20-18(12-17)10-11-26(20)15-16-6-4-3-5-7-16/h3-12,14H,13,15H2,1-2H3.
What are the key properties of methyl 5-[(1-benzylindol-5-yl)methyl]-2-methylsulfanylpyrimidine-4-carboxylate?
methyl 5-[(1-benzylindol-5-yl)methyl]-2-methylsulfanylpyrimidine-4-carboxylate has a molecular weight of 403.51 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1-benzylindol-5-yl)methyl]-2-methylsulfanylpyrimidine-4-carboxylate is sourced from PubChem (CID 159133612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).