tert-butyl [2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate

C29H35ClN2O7 — CID 10840575

About tert-butyl [2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate

tert-butyl [2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (PubChem CID 10840575) has the molecular formula C29H35ClN2O7 and a molecular weight of 559.06 g/mol. Its IUPAC name is tert-butyl [2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.

Molecular Properties

• Compound Name: tert-butyl [2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
• PubChem CID: 10840575
• Molecular Formula: C29H35ClN2O7
• Molecular Weight: 559.06 g/mol
• Exact Mass: 558.21
• IUPAC Name: tert-butyl [2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
• SMILES: COc1ccc2c(c1)c(CCN(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C29H35ClN2O7/c1-18-22(15-16-31(26(34)37-28(2,3)4)39-27(35)38-29(5,6)7)23-17-21(36-8)13-14-24(23)32(18)25(33)19-9-11-20(30)12-10-19/h9-14,17H,15-16H2,1-8H3
• InChIKey: KSPKYMWQBUODPJ-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 96.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.06
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?

The IUPAC name of tert-butyl [2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (CID 10840575) is tert-butyl [2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.

What is the SMILES notation for tert-butyl [2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?

The canonical SMILES for tert-butyl [2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is COc1ccc2c(c1)c(CCN(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(C)n2C(=O)c1ccc(Cl)cc1.

What is the InChIKey of tert-butyl [2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?

The InChIKey is KSPKYMWQBUODPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN2O7/c1-18-22(15-16-31(26(34)37-28(2,3)4)39-27(35)38-29(5,6)7)23-17-21(36-8)13-14-24(23)32(18)25(33)19-9-11-20(30)12-10-19/h9-14,17H,15-16H2,1-8H3.

What are the key properties of tert-butyl [2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?

tert-butyl [2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate has a molecular weight of 559.06 g/mol, XLogP of 6.95, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is sourced from PubChem (CID 10840575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).