tert-butyl 2-(2-chloropyrimidin-4-yl)-6-methylindole-1-carboxylate

C18H18ClN3O2 — CID 24901814

IUPACtert-butyl 2-(2-chloropyrimidin-4-yl)-6-methylindole-1-carboxylate
SMILESCc1ccc2cc(-c3ccnc(Cl)n3)n(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C18H18ClN3O2/c1-11-5-6-12-10-15(13-7-8-20-16(19)21-13)22(14(12)9-11)17(23)24-18(2,3)4/h5-10H,1-4H3
InChIKeyDHSFPWOMFPQIDR-UHFFFAOYSA-N
MW343.81 g/mol
LogP4.84
Rot. Bonds1

About tert-butyl 2-(2-chloropyrimidin-4-yl)-6-methylindole-1-carboxylate

tert-butyl 2-(2-chloropyrimidin-4-yl)-6-methylindole-1-carboxylate (PubChem CID 24901814) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is tert-butyl 2-(2-chloropyrimidin-4-yl)-6-methylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-chloropyrimidin-4-yl)-6-methylindole-1-carboxylate
PubChem CID24901814
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Nametert-butyl 2-(2-chloropyrimidin-4-yl)-6-methylindole-1-carboxylate
SMILESCc1ccc2cc(-c3ccnc(Cl)n3)n(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C18H18ClN3O2/c1-11-5-6-12-10-15(13-7-8-20-16(19)21-13)22(14(12)9-11)17(23)24-18(2,3)4/h5-10H,1-4H3
InChIKeyDHSFPWOMFPQIDR-UHFFFAOYSA-N
XLogP4.84
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-chloropyrimidin-4-yl)-6-methylindole-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-chloropyrimidin-4-yl)-6-methylindole-1-carboxylate (CID 24901814) is tert-butyl 2-(2-chloropyrimidin-4-yl)-6-methylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-chloropyrimidin-4-yl)-6-methylindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-chloropyrimidin-4-yl)-6-methylindole-1-carboxylate is Cc1ccc2cc(-c3ccnc(Cl)n3)n(C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of tert-butyl 2-(2-chloropyrimidin-4-yl)-6-methylindole-1-carboxylate?
The InChIKey is DHSFPWOMFPQIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c1-11-5-6-12-10-15(13-7-8-20-16(19)21-13)22(14(12)9-11)17(23)24-18(2,3)4/h5-10H,1-4H3.
What are the key properties of tert-butyl 2-(2-chloropyrimidin-4-yl)-6-methylindole-1-carboxylate?
tert-butyl 2-(2-chloropyrimidin-4-yl)-6-methylindole-1-carboxylate has a molecular weight of 343.81 g/mol, XLogP of 4.84, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-chloropyrimidin-4-yl)-6-methylindole-1-carboxylate is sourced from PubChem (CID 24901814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).