methyl 3-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-indole-6-carboxylate

C16H16N4O3 — CID 56659515

IUPACmethyl 3-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(-c3ccnc(NCCO)n3)c[nH]c2c1
InChIInChI=1S/C16H16N4O3/c1-23-15(22)10-2-3-11-12(9-19-14(11)8-10)13-4-5-17-16(20-13)18-6-7-21/h2-5,8-9,19,21H,6-7H2,1H3,(H,17,18,20)
InChIKeyGDABVIQLKTYCHW-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.82
Rot. Bonds5

About methyl 3-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-indole-6-carboxylate

methyl 3-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-indole-6-carboxylate (PubChem CID 56659515) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is methyl 3-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-indole-6-carboxylate
PubChem CID56659515
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Namemethyl 3-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(-c3ccnc(NCCO)n3)c[nH]c2c1
InChIInChI=1S/C16H16N4O3/c1-23-15(22)10-2-3-11-12(9-19-14(11)8-10)13-4-5-17-16(20-13)18-6-7-21/h2-5,8-9,19,21H,6-7H2,1H3,(H,17,18,20)
InChIKeyGDABVIQLKTYCHW-UHFFFAOYSA-N
XLogP1.82
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(4-methoxyphenyl)-1H-indole-6-carboxylate
CID 15428719
6-methoxycarbonyl-1H-indole-3-carboxylic acid
CID 69186746
methyl 3-(furan-3-yl)-1H-indole-6-carboxylate
CID 69005805
methyl 3-ethyl-1H-indole-6-carboxylate
CID 22627226
methyl 3-phenyl-1H-indole-6-carboxylate;2,2,2-trifluoroacetic acid
CID 131731077
methyl 3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1H-indole-5-carboxylate
CID 155176381
methyl 3-(ethylcarbamoyl)-1H-indole-6-carboxylate
CID 91491470
methyl 3-undecanoyl-1H-indole-6-carboxylate
CID 12799952
methyl 3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylate
CID 170129473
methyl 3-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate
CID 109303705
methyl 3-(6-morpholin-2-yl-3-pyridinyl)-1H-indole-6-carboxylate
CID 175133064
methyl 1-bromoisoquinoline-6-carboxylate
CID 82571453

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-indole-6-carboxylate (CID 56659515) is methyl 3-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-indole-6-carboxylate is COC(=O)c1ccc2c(-c3ccnc(NCCO)n3)c[nH]c2c1.
What is the InChIKey of methyl 3-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-indole-6-carboxylate?
The InChIKey is GDABVIQLKTYCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-23-15(22)10-2-3-11-12(9-19-14(11)8-10)13-4-5-17-16(20-13)18-6-7-21/h2-5,8-9,19,21H,6-7H2,1H3,(H,17,18,20).
What are the key properties of methyl 3-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-indole-6-carboxylate?
methyl 3-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-indole-6-carboxylate has a molecular weight of 312.33 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-indole-6-carboxylate is sourced from PubChem (CID 56659515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).