methyl 1-pyrimidin-5-yl-2,3-dihydroindole-6-carboxylate

C14H13N3O2 — CID 165142456

IUPACmethyl 1-pyrimidin-5-yl-2,3-dihydroindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(c1cncnc1)CC2
InChIInChI=1S/C14H13N3O2/c1-19-14(18)11-3-2-10-4-5-17(13(10)6-11)12-7-15-9-16-8-12/h2-3,6-9H,4-5H2,1H3
InChIKeyXKRXBHSQQPFNOC-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.96
Rot. Bonds2

About methyl 1-pyrimidin-5-yl-2,3-dihydroindole-6-carboxylate

methyl 1-pyrimidin-5-yl-2,3-dihydroindole-6-carboxylate (PubChem CID 165142456) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is methyl 1-pyrimidin-5-yl-2,3-dihydroindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-pyrimidin-5-yl-2,3-dihydroindole-6-carboxylate
PubChem CID165142456
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Namemethyl 1-pyrimidin-5-yl-2,3-dihydroindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(c1cncnc1)CC2
InChIInChI=1S/C14H13N3O2/c1-19-14(18)11-3-2-10-4-5-17(13(10)6-11)12-7-15-9-16-8-12/h2-3,6-9H,4-5H2,1H3
InChIKeyXKRXBHSQQPFNOC-UHFFFAOYSA-N
XLogP1.96
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate
CID 91090693
methyl 4-amino-3-(2,3-dihydroindol-1-yl)benzoate
CID 82785876
(7-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid
CID 156679995
ethenol;methane;methyl 1-(2,2-dimethylpropyl)-2,3-dihydroindole-6-carboxylate
CID 165142730
N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-pyrimidin-5-yl-2,3-dihydroindole-6-carboxamide
CID 165142502
methyl 1-ethyl-3,4-dihydro-2H-quinoline-7-carboxylate
CID 134691949
methyl 1-(3,3-dimethylbutanoyl)-2,3-dihydroindole-5-carboxylate
CID 86917336
methyl 1-(2-methylpropanoyl)-2,3-dihydroindole-5-carboxylate
CID 86917334
methyl 4-(2,3-dihydroindol-1-yl)-3-nitrobenzoate
CID 23961339
methyl 1-(cyclohexanecarbonyl)-2,3-dihydroindole-5-carboxylate
CID 86917335
methyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58959738
methyl 2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 82582407

Frequently Asked Questions

What is the IUPAC name of methyl 1-pyrimidin-5-yl-2,3-dihydroindole-6-carboxylate?
The IUPAC name of methyl 1-pyrimidin-5-yl-2,3-dihydroindole-6-carboxylate (CID 165142456) is methyl 1-pyrimidin-5-yl-2,3-dihydroindole-6-carboxylate.
What is the SMILES notation for methyl 1-pyrimidin-5-yl-2,3-dihydroindole-6-carboxylate?
The canonical SMILES for methyl 1-pyrimidin-5-yl-2,3-dihydroindole-6-carboxylate is COC(=O)c1ccc2c(c1)N(c1cncnc1)CC2.
What is the InChIKey of methyl 1-pyrimidin-5-yl-2,3-dihydroindole-6-carboxylate?
The InChIKey is XKRXBHSQQPFNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-19-14(18)11-3-2-10-4-5-17(13(10)6-11)12-7-15-9-16-8-12/h2-3,6-9H,4-5H2,1H3.
What are the key properties of methyl 1-pyrimidin-5-yl-2,3-dihydroindole-6-carboxylate?
methyl 1-pyrimidin-5-yl-2,3-dihydroindole-6-carboxylate has a molecular weight of 255.28 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-pyrimidin-5-yl-2,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 165142456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).