(5-chloro-2-propan-2-ylpyrimidin-4-yl)-[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]methanone

C17H18ClN3O2 — CID 146131567

IUPAC(5-chloro-2-propan-2-ylpyrimidin-4-yl)-[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]methanone
SMILESCC(C)c1ncc(Cl)c(C(=O)N2CC(CO)c3ccccc32)n1
InChIInChI=1S/C17H18ClN3O2/c1-10(2)16-19-7-13(18)15(20-16)17(23)21-8-11(9-22)12-5-3-4-6-14(12)21/h3-7,10-11,22H,8-9H2,1-2H3
InChIKeyDTJMVZJDLMNGBV-UHFFFAOYSA-N
MW331.80 g/mol
LogP2.99
Rot. Bonds3

About (5-chloro-2-propan-2-ylpyrimidin-4-yl)-[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]methanone

(5-chloro-2-propan-2-ylpyrimidin-4-yl)-[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]methanone (PubChem CID 146131567) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is (5-chloro-2-propan-2-ylpyrimidin-4-yl)-[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-propan-2-ylpyrimidin-4-yl)-[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]methanone
PubChem CID146131567
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name(5-chloro-2-propan-2-ylpyrimidin-4-yl)-[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]methanone
SMILESCC(C)c1ncc(Cl)c(C(=O)N2CC(CO)c3ccccc32)n1
InChIInChI=1S/C17H18ClN3O2/c1-10(2)16-19-7-13(18)15(20-16)17(23)21-8-11(9-22)12-5-3-4-6-14(12)21/h3-7,10-11,22H,8-9H2,1-2H3
InChIKeyDTJMVZJDLMNGBV-UHFFFAOYSA-N
XLogP2.99
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-propan-2-ylpyrimidin-4-yl)-[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]methanone?
The IUPAC name of (5-chloro-2-propan-2-ylpyrimidin-4-yl)-[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]methanone (CID 146131567) is (5-chloro-2-propan-2-ylpyrimidin-4-yl)-[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-propan-2-ylpyrimidin-4-yl)-[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]methanone?
The canonical SMILES for (5-chloro-2-propan-2-ylpyrimidin-4-yl)-[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]methanone is CC(C)c1ncc(Cl)c(C(=O)N2CC(CO)c3ccccc32)n1.
What is the InChIKey of (5-chloro-2-propan-2-ylpyrimidin-4-yl)-[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]methanone?
The InChIKey is DTJMVZJDLMNGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c1-10(2)16-19-7-13(18)15(20-16)17(23)21-8-11(9-22)12-5-3-4-6-14(12)21/h3-7,10-11,22H,8-9H2,1-2H3.
What are the key properties of (5-chloro-2-propan-2-ylpyrimidin-4-yl)-[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]methanone?
(5-chloro-2-propan-2-ylpyrimidin-4-yl)-[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]methanone has a molecular weight of 331.80 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-propan-2-ylpyrimidin-4-yl)-[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]methanone is sourced from PubChem (CID 146131567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).