tert-butyl 2-(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(prop-2-ynylamino)methyl]indole-1-carboxylate

C25H24ClN3O3 — CID 86628229

IUPACtert-butyl 2-(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(prop-2-ynylamino)methyl]indole-1-carboxylate
SMILESC#CCNCc1ccc2c(c1)cc(-c1ccc(Cl)c3c1C(=O)NC3)n2C(=O)OC(C)(C)C
InChIInChI=1S/C25H24ClN3O3/c1-5-10-27-13-15-6-9-20-16(11-15)12-21(29(20)24(31)32-25(2,3)4)17-7-8-19(26)18-14-28-23(30)22(17)18/h1,6-9,11-12,27H,10,13-14H2,2-4H3,(H,28,30)
InChIKeyXBOQCBPXZOZXBN-UHFFFAOYSA-N
MW449.94 g/mol
LogP4.71
Rot. Bonds4

About tert-butyl 2-(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(prop-2-ynylamino)methyl]indole-1-carboxylate

tert-butyl 2-(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(prop-2-ynylamino)methyl]indole-1-carboxylate (PubChem CID 86628229) has the molecular formula C25H24ClN3O3 and a molecular weight of 449.94 g/mol. Its IUPAC name is tert-butyl 2-(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(prop-2-ynylamino)methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(prop-2-ynylamino)methyl]indole-1-carboxylate
PubChem CID86628229
Molecular FormulaC25H24ClN3O3
Molecular Weight449.94 g/mol
Exact Mass449.15
IUPAC Nametert-butyl 2-(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(prop-2-ynylamino)methyl]indole-1-carboxylate
SMILESC#CCNCc1ccc2c(c1)cc(-c1ccc(Cl)c3c1C(=O)NC3)n2C(=O)OC(C)(C)C
InChIInChI=1S/C25H24ClN3O3/c1-5-10-27-13-15-6-9-20-16(11-15)12-21(29(20)24(31)32-25(2,3)4)17-7-8-19(26)18-14-28-23(30)22(17)18/h1,6-9,11-12,27H,10,13-14H2,2-4H3,(H,28,30)
InChIKeyXBOQCBPXZOZXBN-UHFFFAOYSA-N
XLogP4.71
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(prop-2-ynylamino)methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(prop-2-ynylamino)methyl]indole-1-carboxylate (CID 86628229) is tert-butyl 2-(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(prop-2-ynylamino)methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(prop-2-ynylamino)methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(prop-2-ynylamino)methyl]indole-1-carboxylate is C#CCNCc1ccc2c(c1)cc(-c1ccc(Cl)c3c1C(=O)NC3)n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(prop-2-ynylamino)methyl]indole-1-carboxylate?
The InChIKey is XBOQCBPXZOZXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O3/c1-5-10-27-13-15-6-9-20-16(11-15)12-21(29(20)24(31)32-25(2,3)4)17-7-8-19(26)18-14-28-23(30)22(17)18/h1,6-9,11-12,27H,10,13-14H2,2-4H3,(H,28,30).
What are the key properties of tert-butyl 2-(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(prop-2-ynylamino)methyl]indole-1-carboxylate?
tert-butyl 2-(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(prop-2-ynylamino)methyl]indole-1-carboxylate has a molecular weight of 449.94 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(prop-2-ynylamino)methyl]indole-1-carboxylate is sourced from PubChem (CID 86628229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).