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

C29H36N4O3 — CID 68810209

IUPACtert-butyl 2-[6-(dimethylamino)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
SMILESCN(C)c1cc2c(c(-c3cc4cc(CN5CCCCC5)ccc4n3C(=O)OC(C)(C)C)c1)C(=O)NC2
InChIInChI=1S/C29H36N4O3/c1-29(2,3)36-28(35)33-24-10-9-19(18-32-11-7-6-8-12-32)13-20(24)15-25(33)23-16-22(31(4)5)14-21-17-30-27(34)26(21)23/h9-10,13-16H,6-8,11-12,17-18H2,1-5H3,(H,30,34)
InChIKeyOBIDSNWEUPRUSC-UHFFFAOYSA-N
MW488.63 g/mol
LogP5.39
Rot. Bonds4

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

tert-butyl 2-[6-(dimethylamino)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate (PubChem CID 68810209) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is tert-butyl 2-[6-(dimethylamino)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-(dimethylamino)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
PubChem CID68810209
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC Nametert-butyl 2-[6-(dimethylamino)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
SMILESCN(C)c1cc2c(c(-c3cc4cc(CN5CCCCC5)ccc4n3C(=O)OC(C)(C)C)c1)C(=O)NC2
InChIInChI=1S/C29H36N4O3/c1-29(2,3)36-28(35)33-24-10-9-19(18-32-11-7-6-8-12-32)13-20(24)15-25(33)23-16-22(31(4)5)14-21-17-30-27(34)26(21)23/h9-10,13-16H,6-8,11-12,17-18H2,1-5H3,(H,30,34)
InChIKeyOBIDSNWEUPRUSC-UHFFFAOYSA-N
XLogP5.39
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[6-(dimethylamino)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-(dimethylamino)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[6-(dimethylamino)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate (CID 68810209) is tert-butyl 2-[6-(dimethylamino)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[6-(dimethylamino)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[6-(dimethylamino)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate is CN(C)c1cc2c(c(-c3cc4cc(CN5CCCCC5)ccc4n3C(=O)OC(C)(C)C)c1)C(=O)NC2.
What is the InChIKey of tert-butyl 2-[6-(dimethylamino)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate?
The InChIKey is OBIDSNWEUPRUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-29(2,3)36-28(35)33-24-10-9-19(18-32-11-7-6-8-12-32)13-20(24)15-25(33)23-16-22(31(4)5)14-21-17-30-27(34)26(21)23/h9-10,13-16H,6-8,11-12,17-18H2,1-5H3,(H,30,34).
What are the key properties of tert-butyl 2-[6-(dimethylamino)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate?
tert-butyl 2-[6-(dimethylamino)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate has a molecular weight of 488.63 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-(dimethylamino)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate is sourced from PubChem (CID 68810209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).