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

C24H22ClN3O3 — CID 24902040

IUPACtert-butyl 2-(6-chloropyrimidin-4-yl)-4-phenylmethoxyindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cc(Cl)ncn2)cc2c(OCc3ccccc3)cccc21
InChIInChI=1S/C24H22ClN3O3/c1-24(2,3)31-23(29)28-19-10-7-11-21(30-14-16-8-5-4-6-9-16)17(19)12-20(28)18-13-22(25)27-15-26-18/h4-13,15H,14H2,1-3H3
InChIKeyVCTPHLHWRVVDIL-UHFFFAOYSA-N
MW435.91 g/mol
LogP6.11
Rot. Bonds4

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

tert-butyl 2-(6-chloropyrimidin-4-yl)-4-phenylmethoxyindole-1-carboxylate (PubChem CID 24902040) 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)-4-phenylmethoxyindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(6-chloropyrimidin-4-yl)-4-phenylmethoxyindole-1-carboxylate
PubChem CID24902040
Molecular FormulaC24H22ClN3O3
Molecular Weight435.91 g/mol
Exact Mass435.13
IUPAC Nametert-butyl 2-(6-chloropyrimidin-4-yl)-4-phenylmethoxyindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cc(Cl)ncn2)cc2c(OCc3ccccc3)cccc21
InChIInChI=1S/C24H22ClN3O3/c1-24(2,3)31-23(29)28-19-10-7-11-21(30-14-16-8-5-4-6-9-16)17(19)12-20(28)18-13-22(25)27-15-26-18/h4-13,15H,14H2,1-3H3
InChIKeyVCTPHLHWRVVDIL-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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Related Compounds

tert-butyl 2-(6-chloropyrimidin-4-yl)-6-phenylmethoxyindole-1-carboxylate
CID 24902082
tert-butyl 2-(2-chloropyrimidin-4-yl)-5-phenylmethoxyindole-1-carboxylate
CID 44754983
2-(6-chloropyrimidin-4-yl)indole-1-carboxylate
CID 86726280
tert-butyl 2,3-dichloroindole-1-carboxylate
CID 122227437
tert-butyl 3-bromo-7-phenylmethoxyindole-1-carboxylate
CID 44717060
tert-butyl 4-methoxy-5-phenylmethoxyindole-1-carboxylate
CID 58020630
1-ethyl-2-methyl-4-phenylmethoxyindole
CID 143459562
tert-butyl N-(2-methyl-6-phenylmethoxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 175096452
1-O-tert-butyl 2-O-methyl 4-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylmethoxyindole-1,2-dicarboxylate
CID 11082404
tert-butyl 1-(fluoromethoxy)-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 172743679
2-tert-butyl-1-(4-fluorophenyl)-4-phenylmethoxyindole
CID 168755173
2-[9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indol-3-yl]acetic acid
CID 174682016

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-chloropyrimidin-4-yl)-4-phenylmethoxyindole-1-carboxylate?
The IUPAC name of tert-butyl 2-(6-chloropyrimidin-4-yl)-4-phenylmethoxyindole-1-carboxylate (CID 24902040) is tert-butyl 2-(6-chloropyrimidin-4-yl)-4-phenylmethoxyindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(6-chloropyrimidin-4-yl)-4-phenylmethoxyindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(6-chloropyrimidin-4-yl)-4-phenylmethoxyindole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2cc(Cl)ncn2)cc2c(OCc3ccccc3)cccc21.
What is the InChIKey of tert-butyl 2-(6-chloropyrimidin-4-yl)-4-phenylmethoxyindole-1-carboxylate?
The InChIKey is VCTPHLHWRVVDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3/c1-24(2,3)31-23(29)28-19-10-7-11-21(30-14-16-8-5-4-6-9-16)17(19)12-20(28)18-13-22(25)27-15-26-18/h4-13,15H,14H2,1-3H3.
What are the key properties of tert-butyl 2-(6-chloropyrimidin-4-yl)-4-phenylmethoxyindole-1-carboxylate?
tert-butyl 2-(6-chloropyrimidin-4-yl)-4-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)-4-phenylmethoxyindole-1-carboxylate is sourced from PubChem (CID 24902040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).