ethyl 5-benzyl-4-(hydroxymethyl)pyrimido[5,4-b]indole-2-carboxylate

C21H19N3O3 — CID 134840109

IUPACethyl 5-benzyl-4-(hydroxymethyl)pyrimido[5,4-b]indole-2-carboxylate
SMILESCCOC(=O)c1nc(CO)c2c(n1)c1ccccc1n2Cc1ccccc1
InChIInChI=1S/C21H19N3O3/c1-2-27-21(26)20-22-16(13-25)19-18(23-20)15-10-6-7-11-17(15)24(19)12-14-8-4-3-5-9-14/h3-11,25H,2,12-13H2,1H3
InChIKeyQWIAHFSBJZETDY-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.30
Rot. Bonds5

About ethyl 5-benzyl-4-(hydroxymethyl)pyrimido[5,4-b]indole-2-carboxylate

ethyl 5-benzyl-4-(hydroxymethyl)pyrimido[5,4-b]indole-2-carboxylate (PubChem CID 134840109) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is ethyl 5-benzyl-4-(hydroxymethyl)pyrimido[5,4-b]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzyl-4-(hydroxymethyl)pyrimido[5,4-b]indole-2-carboxylate
PubChem CID134840109
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Nameethyl 5-benzyl-4-(hydroxymethyl)pyrimido[5,4-b]indole-2-carboxylate
SMILESCCOC(=O)c1nc(CO)c2c(n1)c1ccccc1n2Cc1ccccc1
InChIInChI=1S/C21H19N3O3/c1-2-27-21(26)20-22-16(13-25)19-18(23-20)15-10-6-7-11-17(15)24(19)12-14-8-4-3-5-9-14/h3-11,25H,2,12-13H2,1H3
InChIKeyQWIAHFSBJZETDY-UHFFFAOYSA-N
XLogP3.30
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-benzyl-4-oxopyrano[3,2-b]indole-2-carboxylate
CID 10020576
ethyl 1-benzyl-4-hydroxy-2-oxoquinoline-3-carboxylate
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ethyl 3-benzyl-4-oxoquinazoline-2-carboxylate
CID 53277831
ethyl 1-benzyl-2-tri(propan-2-yl)silyloxyindole-3-carboxylate
CID 10049503
diethyl 2-(5-benzyl-4-oxopyrano[3,2-b]indol-3-yl)-4,6-dimethylpyridine-3,5-dicarboxylate
CID 10369532
ethyl 1-benzyl-5-chloro-1,2,4-triazole-3-carboxylate
CID 155357284
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
ethyl 4-benzyl-8-chloro-3-oxoquinoxaline-2-carboxylate
CID 177406428
ethyl 3-benzyl-5-methyl-2-phenylimidazole-4-carboxylate
CID 46929836
ethyl 4-benzyl-2-(diethylaminomethyl)imidazo[1,2-a]benzimidazole-1-carboxylate
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2-(9-benzyl-1-methylcarbazol-2-yl)acetamide
CID 71397775
ethyl 9-benzyl-2-piperidin-1-ylpyrido[2,3-b]indole-3-carboxylate
CID 57229550

Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzyl-4-(hydroxymethyl)pyrimido[5,4-b]indole-2-carboxylate?
The IUPAC name of ethyl 5-benzyl-4-(hydroxymethyl)pyrimido[5,4-b]indole-2-carboxylate (CID 134840109) is ethyl 5-benzyl-4-(hydroxymethyl)pyrimido[5,4-b]indole-2-carboxylate.
What is the SMILES notation for ethyl 5-benzyl-4-(hydroxymethyl)pyrimido[5,4-b]indole-2-carboxylate?
The canonical SMILES for ethyl 5-benzyl-4-(hydroxymethyl)pyrimido[5,4-b]indole-2-carboxylate is CCOC(=O)c1nc(CO)c2c(n1)c1ccccc1n2Cc1ccccc1.
What is the InChIKey of ethyl 5-benzyl-4-(hydroxymethyl)pyrimido[5,4-b]indole-2-carboxylate?
The InChIKey is QWIAHFSBJZETDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-2-27-21(26)20-22-16(13-25)19-18(23-20)15-10-6-7-11-17(15)24(19)12-14-8-4-3-5-9-14/h3-11,25H,2,12-13H2,1H3.
What are the key properties of ethyl 5-benzyl-4-(hydroxymethyl)pyrimido[5,4-b]indole-2-carboxylate?
ethyl 5-benzyl-4-(hydroxymethyl)pyrimido[5,4-b]indole-2-carboxylate has a molecular weight of 361.40 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzyl-4-(hydroxymethyl)pyrimido[5,4-b]indole-2-carboxylate is sourced from PubChem (CID 134840109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).