tert-butyl 2-[7-chloro-3-oxo-6-(pyridin-4-ylmethoxy)-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate

C33H35ClN4O4 — CID 69292438

IUPACtert-butyl 2-[7-chloro-3-oxo-6-(pyridin-4-ylmethoxy)-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cc(OCc3ccncc3)c(Cl)c3c2C(=O)NC3)cc2cc(CN3CCCCC3)ccc21
InChIInChI=1S/C33H35ClN4O4/c1-33(2,3)42-32(40)38-26-8-7-22(19-37-13-5-4-6-14-37)15-23(26)16-27(38)24-17-28(41-20-21-9-11-35-12-10-21)30(34)25-18-36-31(39)29(24)25/h7-12,15-17H,4-6,13-14,18-20H2,1-3H3,(H,36,39)
InChIKeyXRGZFJXYBFVYGE-UHFFFAOYSA-N
MW587.12 g/mol
LogP6.95
Rot. Bonds6

About tert-butyl 2-[7-chloro-3-oxo-6-(pyridin-4-ylmethoxy)-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate

tert-butyl 2-[7-chloro-3-oxo-6-(pyridin-4-ylmethoxy)-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate (PubChem CID 69292438) has the molecular formula C33H35ClN4O4 and a molecular weight of 587.12 g/mol. Its IUPAC name is tert-butyl 2-[7-chloro-3-oxo-6-(pyridin-4-ylmethoxy)-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[7-chloro-3-oxo-6-(pyridin-4-ylmethoxy)-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
PubChem CID69292438
Molecular FormulaC33H35ClN4O4
Molecular Weight587.12 g/mol
Exact Mass586.23
IUPAC Nametert-butyl 2-[7-chloro-3-oxo-6-(pyridin-4-ylmethoxy)-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cc(OCc3ccncc3)c(Cl)c3c2C(=O)NC3)cc2cc(CN3CCCCC3)ccc21
InChIInChI=1S/C33H35ClN4O4/c1-33(2,3)42-32(40)38-26-8-7-22(19-37-13-5-4-6-14-37)15-23(26)16-27(38)24-17-28(41-20-21-9-11-35-12-10-21)30(34)25-18-36-31(39)29(24)25/h7-12,15-17H,4-6,13-14,18-20H2,1-3H3,(H,36,39)
InChIKeyXRGZFJXYBFVYGE-UHFFFAOYSA-N
XLogP6.95
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.12
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 2-(7-chloro-6-methoxy-3-oxo-1,2-dihydroisoindol-4-yl)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-1-carboxylate
CID 69324791
tert-butyl 2-[7-(2,3-dichlorophenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 86628252
tert-butyl 2-(3-oxo-7-propan-2-ylsulfonyloxy-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 86628273
tert-butyl 2-[6-(4-hydroxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 68809003
tert-butyl 2-[6-(dimethylamino)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 68810209
tert-butyl 2-[6-(1-hydroxypropoxy)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 68817126
tert-butyl 2-(6-ethenyl-3-oxo-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 68815556
tert-butyl 2-(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(3-hydroxypiperidin-1-yl)methyl]indole-1-carboxylate
CID 69292996
tert-butyl 2-[7-(3-chloro-2-methylphenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 86628242
tert-butyl 2-[6-(diethylaminomethyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 68807958
tert-butyl 2-[6-(2,6-dimethylphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 68809090
tert-butyl 2-(3-oxo-7-quinolin-8-ylsulfonyloxy-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 86628270

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-chloro-3-oxo-6-(pyridin-4-ylmethoxy)-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[7-chloro-3-oxo-6-(pyridin-4-ylmethoxy)-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate (CID 69292438) is tert-butyl 2-[7-chloro-3-oxo-6-(pyridin-4-ylmethoxy)-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[7-chloro-3-oxo-6-(pyridin-4-ylmethoxy)-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[7-chloro-3-oxo-6-(pyridin-4-ylmethoxy)-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2cc(OCc3ccncc3)c(Cl)c3c2C(=O)NC3)cc2cc(CN3CCCCC3)ccc21.
What is the InChIKey of tert-butyl 2-[7-chloro-3-oxo-6-(pyridin-4-ylmethoxy)-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate?
The InChIKey is XRGZFJXYBFVYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN4O4/c1-33(2,3)42-32(40)38-26-8-7-22(19-37-13-5-4-6-14-37)15-23(26)16-27(38)24-17-28(41-20-21-9-11-35-12-10-21)30(34)25-18-36-31(39)29(24)25/h7-12,15-17H,4-6,13-14,18-20H2,1-3H3,(H,36,39).
What are the key properties of tert-butyl 2-[7-chloro-3-oxo-6-(pyridin-4-ylmethoxy)-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate?
tert-butyl 2-[7-chloro-3-oxo-6-(pyridin-4-ylmethoxy)-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate has a molecular weight of 587.12 g/mol, XLogP of 6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[7-chloro-3-oxo-6-(pyridin-4-ylmethoxy)-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate is sourced from PubChem (CID 69292438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).