methane;propan-2-yl 2-chloro-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

C18H20ClN3O2 — CID 162188025

IUPACmethane;propan-2-yl 2-chloro-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
SMILESC.CC(C)OC(=O)c1cnc(Cl)nc1-c1cn(C)c2ccccc12
InChIInChI=1S/C17H16ClN3O2.CH4/c1-10(2)23-16(22)12-8-19-17(18)20-15(12)13-9-21(3)14-7-5-4-6-11(13)14;/h4-10H,1-3H3;1H4
InChIKeyZPXMWJWSBCQOPU-UHFFFAOYSA-N
MW345.83 g/mol
LogP4.49
Rot. Bonds3

About methane;propan-2-yl 2-chloro-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

methane;propan-2-yl 2-chloro-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate (PubChem CID 162188025) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is methane;propan-2-yl 2-chloro-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethane;propan-2-yl 2-chloro-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
PubChem CID162188025
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Namemethane;propan-2-yl 2-chloro-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
SMILESC.CC(C)OC(=O)c1cnc(Cl)nc1-c1cn(C)c2ccccc12
InChIInChI=1S/C17H16ClN3O2.CH4/c1-10(2)23-16(22)12-8-19-17(18)20-15(12)13-9-21(3)14-7-5-4-6-11(13)14;/h4-10H,1-3H3;1H4
InChIKeyZPXMWJWSBCQOPU-UHFFFAOYSA-N
XLogP4.49
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methane;propan-2-yl 2-chloro-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?
The IUPAC name of methane;propan-2-yl 2-chloro-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate (CID 162188025) is methane;propan-2-yl 2-chloro-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for methane;propan-2-yl 2-chloro-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?
The canonical SMILES for methane;propan-2-yl 2-chloro-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate is C.CC(C)OC(=O)c1cnc(Cl)nc1-c1cn(C)c2ccccc12.
What is the InChIKey of methane;propan-2-yl 2-chloro-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?
The InChIKey is ZPXMWJWSBCQOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2.CH4/c1-10(2)23-16(22)12-8-19-17(18)20-15(12)13-9-21(3)14-7-5-4-6-11(13)14;/h4-10H,1-3H3;1H4.
What are the key properties of methane;propan-2-yl 2-chloro-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?
methane;propan-2-yl 2-chloro-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate has a molecular weight of 345.83 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;propan-2-yl 2-chloro-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 162188025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).