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

C29H35ClN4O5 — CID 69324791

About 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

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 (PubChem CID 69324791) has the molecular formula C29H35ClN4O5 and a molecular weight of 555.08 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 69324791
• Molecular Formula: C29H35ClN4O5
• Molecular Weight: 555.08 g/mol
• Exact Mass: 554.23
• IUPAC Name: 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
• SMILES: COc1cc(-c2cc3cc(CN4CCN(CCO)CC4)ccc3n2C(=O)OC(C)(C)C)c2c(c1Cl)CNC2=O
• InChI: InChI=1S/C29H35ClN4O5/c1-29(2,3)39-28(37)34-22-6-5-18(17-33-9-7-32(8-10-33)11-12-35)13-19(22)14-23(34)20-15-24(38-4)26(30)21-16-31-27(36)25(20)21/h5-6,13-15,35H,7-12,16-17H2,1-4H3,(H,31,36)
• InChIKey: YELKJHBSMUARRG-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 96.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.08
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc(-c2cc3cc(CN4CCN(CCO)CC4)ccc3n2C(=O)OC(C)(C)C)c2c(c1Cl)CNC2=O.

What is the InChIKey of 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?

The InChIKey is YELKJHBSMUARRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN4O5/c1-29(2,3)39-28(37)34-22-6-5-18(17-33-9-7-32(8-10-33)11-12-35)13-19(22)14-23(34)20-15-24(38-4)26(30)21-16-31-27(36)25(20)21/h5-6,13-15,35H,7-12,16-17H2,1-4H3,(H,31,36).

What are the key properties of 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?

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 has a molecular weight of 555.08 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 69324791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).