tert-butyl 2-(2-phenylmethoxy-6,7-dihydropyrido[1,2-a]indol-9-yl)acetate

C25H27NO3 — CID 69416960

IUPACtert-butyl 2-(2-phenylmethoxy-6,7-dihydropyrido[1,2-a]indol-9-yl)acetate
SMILESCC(C)(C)OC(=O)CC1=CCCn2c1cc1cc(OCc3ccccc3)ccc12
InChIInChI=1S/C25H27NO3/c1-25(2,3)29-24(27)16-19-10-7-13-26-22-12-11-21(14-20(22)15-23(19)26)28-17-18-8-5-4-6-9-18/h4-6,8-12,14-15H,7,13,16-17H2,1-3H3
InChIKeyOVDXYELBBPPYMF-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.74
Rot. Bonds5

About tert-butyl 2-(2-phenylmethoxy-6,7-dihydropyrido[1,2-a]indol-9-yl)acetate

tert-butyl 2-(2-phenylmethoxy-6,7-dihydropyrido[1,2-a]indol-9-yl)acetate (PubChem CID 69416960) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is tert-butyl 2-(2-phenylmethoxy-6,7-dihydropyrido[1,2-a]indol-9-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2-phenylmethoxy-6,7-dihydropyrido[1,2-a]indol-9-yl)acetate
PubChem CID69416960
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Nametert-butyl 2-(2-phenylmethoxy-6,7-dihydropyrido[1,2-a]indol-9-yl)acetate
SMILESCC(C)(C)OC(=O)CC1=CCCn2c1cc1cc(OCc3ccccc3)ccc12
InChIInChI=1S/C25H27NO3/c1-25(2,3)29-24(27)16-19-10-7-13-26-22-12-11-21(14-20(22)15-23(19)26)28-17-18-8-5-4-6-9-18/h4-6,8-12,14-15H,7,13,16-17H2,1-3H3
InChIKeyOVDXYELBBPPYMF-UHFFFAOYSA-N
XLogP5.74
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-(2-phenylmethoxy-6,7-dihydropyrido[1,2-a]indol-9-yl)acetate with MolForge

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Related Compounds

tert-butyl 2-(6-phenylmethoxy-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetate
CID 67250144
2-phenylmethoxy-7,8-dihydro-6H-pyrido[1,2-a]indol-9-one
CID 67250148
tert-butyl 2-(2-methyl-4-phenylmethoxyphenyl)acetate
CID 70856270
tert-butyl 2-(2-chloropyrimidin-4-yl)-5-phenylmethoxyindole-1-carboxylate
CID 44754983
7-phenylmethoxynaphthalene-2-carboxylic acid
CID 22243430
tert-butyl 1-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 22888481
3-(5-phenylmethoxyindol-1-yl)propanoic acid
CID 22570271
[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylmethoxyindol-2-yl]boronic acid
CID 22309458
tert-butyl 2-[(4-phenylmethoxyphenyl)methylamino]acetate
CID 54470705
tert-butyl 3-(cyanomethyl)-6-phenylmethoxyindole-1-carboxylate
CID 66640267
methyl 2-(5-phenylmethoxyindol-1-yl)acetate
CID 20770836
tert-butyl 2-[(1-benzylpiperidin-4-yl)carbamoyloxymethyl]-5-phenylmethoxyindole-1-carboxylate;oxalic acid
CID 155557546

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-phenylmethoxy-6,7-dihydropyrido[1,2-a]indol-9-yl)acetate?
The IUPAC name of tert-butyl 2-(2-phenylmethoxy-6,7-dihydropyrido[1,2-a]indol-9-yl)acetate (CID 69416960) is tert-butyl 2-(2-phenylmethoxy-6,7-dihydropyrido[1,2-a]indol-9-yl)acetate.
What is the SMILES notation for tert-butyl 2-(2-phenylmethoxy-6,7-dihydropyrido[1,2-a]indol-9-yl)acetate?
The canonical SMILES for tert-butyl 2-(2-phenylmethoxy-6,7-dihydropyrido[1,2-a]indol-9-yl)acetate is CC(C)(C)OC(=O)CC1=CCCn2c1cc1cc(OCc3ccccc3)ccc12.
What is the InChIKey of tert-butyl 2-(2-phenylmethoxy-6,7-dihydropyrido[1,2-a]indol-9-yl)acetate?
The InChIKey is OVDXYELBBPPYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3/c1-25(2,3)29-24(27)16-19-10-7-13-26-22-12-11-21(14-20(22)15-23(19)26)28-17-18-8-5-4-6-9-18/h4-6,8-12,14-15H,7,13,16-17H2,1-3H3.
What are the key properties of tert-butyl 2-(2-phenylmethoxy-6,7-dihydropyrido[1,2-a]indol-9-yl)acetate?
tert-butyl 2-(2-phenylmethoxy-6,7-dihydropyrido[1,2-a]indol-9-yl)acetate has a molecular weight of 389.50 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-phenylmethoxy-6,7-dihydropyrido[1,2-a]indol-9-yl)acetate is sourced from PubChem (CID 69416960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).