tert-butyl 2-(2-chloropyrimidin-4-yl)-5-phenylmethoxyindole-1-carboxylate

C24H22ClN3O3 — CID 44754983

IUPACtert-butyl 2-(2-chloropyrimidin-4-yl)-5-phenylmethoxyindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccnc(Cl)n2)cc2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C24H22ClN3O3/c1-24(2,3)31-23(29)28-20-10-9-18(30-15-16-7-5-4-6-8-16)13-17(20)14-21(28)19-11-12-26-22(25)27-19/h4-14H,15H2,1-3H3
InChIKeyGHBDTCJLMDQODA-UHFFFAOYSA-N
MW435.91 g/mol
LogP6.11
Rot. Bonds4

About tert-butyl 2-(2-chloropyrimidin-4-yl)-5-phenylmethoxyindole-1-carboxylate

tert-butyl 2-(2-chloropyrimidin-4-yl)-5-phenylmethoxyindole-1-carboxylate (PubChem CID 44754983) has the molecular formula C24H22ClN3O3 and a molecular weight of 435.91 g/mol. Its IUPAC name is tert-butyl 2-(2-chloropyrimidin-4-yl)-5-phenylmethoxyindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-chloropyrimidin-4-yl)-5-phenylmethoxyindole-1-carboxylate
PubChem CID44754983
Molecular FormulaC24H22ClN3O3
Molecular Weight435.91 g/mol
Exact Mass435.13
IUPAC Nametert-butyl 2-(2-chloropyrimidin-4-yl)-5-phenylmethoxyindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccnc(Cl)n2)cc2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C24H22ClN3O3/c1-24(2,3)31-23(29)28-20-10-9-18(30-15-16-7-5-4-6-8-16)13-17(20)14-21(28)19-11-12-26-22(25)27-19/h4-14H,15H2,1-3H3
InChIKeyGHBDTCJLMDQODA-UHFFFAOYSA-N
XLogP6.11
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.91
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-chloropyrimidin-4-yl)-5-phenylmethoxyindole-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-chloropyrimidin-4-yl)-5-phenylmethoxyindole-1-carboxylate (CID 44754983) is tert-butyl 2-(2-chloropyrimidin-4-yl)-5-phenylmethoxyindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-chloropyrimidin-4-yl)-5-phenylmethoxyindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-chloropyrimidin-4-yl)-5-phenylmethoxyindole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccnc(Cl)n2)cc2cc(OCc3ccccc3)ccc21.
What is the InChIKey of tert-butyl 2-(2-chloropyrimidin-4-yl)-5-phenylmethoxyindole-1-carboxylate?
The InChIKey is GHBDTCJLMDQODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3/c1-24(2,3)31-23(29)28-20-10-9-18(30-15-16-7-5-4-6-8-16)13-17(20)14-21(28)19-11-12-26-22(25)27-19/h4-14H,15H2,1-3H3.
What are the key properties of tert-butyl 2-(2-chloropyrimidin-4-yl)-5-phenylmethoxyindole-1-carboxylate?
tert-butyl 2-(2-chloropyrimidin-4-yl)-5-phenylmethoxyindole-1-carboxylate has a molecular weight of 435.91 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-chloropyrimidin-4-yl)-5-phenylmethoxyindole-1-carboxylate is sourced from PubChem (CID 44754983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).