tert-butyl N-[[4-[[[3-(6-hydroxy-3-oxo-1,2,6,7-tetrahydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]cyclohexyl]methyl]carbamate

C30H40N4O4 — CID 170136220

About tert-butyl N-[[4-[[[3-(6-hydroxy-3-oxo-1,2,6,7-tetrahydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[[[3-(6-hydroxy-3-oxo-1,2,6,7-tetrahydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]cyclohexyl]methyl]carbamate (PubChem CID 170136220) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is tert-butyl N-[[4-[[[3-(6-hydroxy-3-oxo-1,2,6,7-tetrahydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]cyclohexyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[[3-(6-hydroxy-3-oxo-1,2,6,7-tetrahydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]cyclohexyl]methyl]carbamate
• PubChem CID: 170136220
• Molecular Formula: C30H40N4O4
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.30
• IUPAC Name: tert-butyl N-[[4-[[[3-(6-hydroxy-3-oxo-1,2,6,7-tetrahydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]cyclohexyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC1CCC(CNCc2[nH]c3ccccc3c2C2NC(=O)C3=C2CC(O)C=C3)CC1
• InChI: InChI=1S/C30H40N4O4/c1-30(2,3)38-29(37)32-16-19-10-8-18(9-11-19)15-31-17-25-26(22-6-4-5-7-24(22)33-25)27-23-14-20(35)12-13-21(23)28(36)34-27/h4-7,12-13,18-20,27,31,33,35H,8-11,14-17H2,1-3H3,(H,32,37)(H,34,36)
• InChIKey: HBHLPUDWGNWKRH-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 115.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[[3-(6-hydroxy-3-oxo-1,2,6,7-tetrahydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]cyclohexyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[[[3-(6-hydroxy-3-oxo-1,2,6,7-tetrahydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]cyclohexyl]methyl]carbamate (CID 170136220) is tert-butyl N-[[4-[[[3-(6-hydroxy-3-oxo-1,2,6,7-tetrahydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]cyclohexyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[[[3-(6-hydroxy-3-oxo-1,2,6,7-tetrahydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]cyclohexyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[[[3-(6-hydroxy-3-oxo-1,2,6,7-tetrahydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCC(CNCc2[nH]c3ccccc3c2C2NC(=O)C3=C2CC(O)C=C3)CC1.

What is the InChIKey of tert-butyl N-[[4-[[[3-(6-hydroxy-3-oxo-1,2,6,7-tetrahydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]cyclohexyl]methyl]carbamate?

The InChIKey is HBHLPUDWGNWKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O4/c1-30(2,3)38-29(37)32-16-19-10-8-18(9-11-19)15-31-17-25-26(22-6-4-5-7-24(22)33-25)27-23-14-20(35)12-13-21(23)28(36)34-27/h4-7,12-13,18-20,27,31,33,35H,8-11,14-17H2,1-3H3,(H,32,37)(H,34,36).

What are the key properties of tert-butyl N-[[4-[[[3-(6-hydroxy-3-oxo-1,2,6,7-tetrahydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]cyclohexyl]methyl]carbamate?

tert-butyl N-[[4-[[[3-(6-hydroxy-3-oxo-1,2,6,7-tetrahydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]cyclohexyl]methyl]carbamate has a molecular weight of 520.67 g/mol, XLogP of 4.38, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[[3-(6-hydroxy-3-oxo-1,2,6,7-tetrahydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 170136220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).