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

C24H22ClN3O3 — CID 24902082

IUPACtert-butyl 2-(6-chloropyrimidin-4-yl)-6-phenylmethoxyindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cc(Cl)ncn2)cc2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C24H22ClN3O3/c1-24(2,3)31-23(29)28-20-12-18(30-14-16-7-5-4-6-8-16)10-9-17(20)11-21(28)19-13-22(25)27-15-26-19/h4-13,15H,14H2,1-3H3
InChIKeyAAGIPTGYKCPSMS-UHFFFAOYSA-N
MW435.91 g/mol
LogP6.11
Rot. Bonds4

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

tert-butyl 2-(6-chloropyrimidin-4-yl)-6-phenylmethoxyindole-1-carboxylate (PubChem CID 24902082) has the molecular formula C24H22ClN3O3 and a molecular weight of 435.91 g/mol. Its IUPAC name is tert-butyl 2-(6-chloropyrimidin-4-yl)-6-phenylmethoxyindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(6-chloropyrimidin-4-yl)-6-phenylmethoxyindole-1-carboxylate
PubChem CID24902082
Molecular FormulaC24H22ClN3O3
Molecular Weight435.91 g/mol
Exact Mass435.13
IUPAC Nametert-butyl 2-(6-chloropyrimidin-4-yl)-6-phenylmethoxyindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cc(Cl)ncn2)cc2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C24H22ClN3O3/c1-24(2,3)31-23(29)28-20-12-18(30-14-16-7-5-4-6-8-16)10-9-17(20)11-21(28)19-13-22(25)27-15-26-19/h4-13,15H,14H2,1-3H3
InChIKeyAAGIPTGYKCPSMS-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

Analyze tert-butyl 2-(6-chloropyrimidin-4-yl)-6-phenylmethoxyindole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-(6-chloropyrimidin-4-yl)-4-phenylmethoxyindole-1-carboxylate
CID 24902040
tert-butyl 2-(2-chloropyrimidin-4-yl)-5-phenylmethoxyindole-1-carboxylate
CID 44754983
[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylmethoxyindol-2-yl]boronic acid
CID 22309458
CID 153276556
CID 153276556
tert-butyl 2-(2-chloropyrimidin-4-yl)-6-methylindole-1-carboxylate
CID 24901814
2-(6-chloropyrimidin-4-yl)indole-1-carboxylate
CID 86726280
tert-butyl 6-methyl-2-phenylindole-1-carboxylate
CID 118481717
tert-butyl 2-[(1-benzylpiperidin-4-yl)carbamoyloxymethyl]-5-phenylmethoxyindole-1-carboxylate;oxalic acid
CID 155557546
1-O-tert-butyl 4-O-methyl 2-methyl-6-(4-phenylmethoxyphenyl)benzimidazole-1,4-dicarboxylate
CID 135313346
[6-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 57356814
tert-butyl 3-(cyanomethyl)-6-phenylmethoxyindole-1-carboxylate
CID 66640267
tert-butyl 5-(1,3-benzothiazol-2-ylmethoxy)-2-methylindole-1-carboxylate
CID 54415923

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-chloropyrimidin-4-yl)-6-phenylmethoxyindole-1-carboxylate?
The IUPAC name of tert-butyl 2-(6-chloropyrimidin-4-yl)-6-phenylmethoxyindole-1-carboxylate (CID 24902082) is tert-butyl 2-(6-chloropyrimidin-4-yl)-6-phenylmethoxyindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(6-chloropyrimidin-4-yl)-6-phenylmethoxyindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(6-chloropyrimidin-4-yl)-6-phenylmethoxyindole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2cc(Cl)ncn2)cc2ccc(OCc3ccccc3)cc21.
What is the InChIKey of tert-butyl 2-(6-chloropyrimidin-4-yl)-6-phenylmethoxyindole-1-carboxylate?
The InChIKey is AAGIPTGYKCPSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3/c1-24(2,3)31-23(29)28-20-12-18(30-14-16-7-5-4-6-8-16)10-9-17(20)11-21(28)19-13-22(25)27-15-26-19/h4-13,15H,14H2,1-3H3.
What are the key properties of tert-butyl 2-(6-chloropyrimidin-4-yl)-6-phenylmethoxyindole-1-carboxylate?
tert-butyl 2-(6-chloropyrimidin-4-yl)-6-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-(6-chloropyrimidin-4-yl)-6-phenylmethoxyindole-1-carboxylate is sourced from PubChem (CID 24902082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).