3-amino-2,2-dimethylpropan-1-ol;tert-butyl N-(3-hydroxy-2,2-dimethylpropyl)carbamate;diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-2,6-dicarboxylate;4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate

C71H104N8O16 — CID 158887699

About 3-amino-2,2-dimethylpropan-1-ol;tert-butyl N-(3-hydroxy-2,2-dimethylpropyl)carbamate;diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-2,6-dicarboxylate;4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate

3-amino-2,2-dimethylpropan-1-ol;tert-butyl N-(3-hydroxy-2,2-dimethylpropyl)carbamate;diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-2,6-dicarboxylate;4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate (PubChem CID 158887699) has the molecular formula C71H104N8O16 and a molecular weight of 1325.65 g/mol. Its IUPAC name is 3-amino-2,2-dimethylpropan-1-ol;tert-butyl N-(3-hydroxy-2,2-dimethylpropyl)carbamate;diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-2,6-dicarboxylate;4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate.

Molecular Properties

• Compound Name: 3-amino-2,2-dimethylpropan-1-ol;tert-butyl N-(3-hydroxy-2,2-dimethylpropyl)carbamate;diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-2,6-dicarboxylate;4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate
• PubChem CID: 158887699
• Molecular Formula: C71H104N8O16
• Molecular Weight: 1325.65 g/mol
• Exact Mass: 1324.76
• IUPAC Name: 3-amino-2,2-dimethylpropan-1-ol;tert-butyl N-(3-hydroxy-2,2-dimethylpropyl)carbamate;diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-2,6-dicarboxylate;4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate
• SMILES: CC(C)(CN)CO.CC(C)(CO)CNC(=O)OC(C)(C)C.CC1(C)CNC(=O)c2cc3ccc(C(=O)O)cc3n2C1.CCOC(=O)c1ccc2cc(C(=O)OCC)n(CC(C)(C)CNC(=O)OC(C)(C)C)c2c1.CCOC(=O)c1ccc2cc3n(c2c1)CC(C)(C)CNC3=O
• InChI: InChI=1S/C24H34N2O6.C17H20N2O3.C15H16N2O3.C10H21NO3.C5H13NO/c1-8-30-20(27)17-11-10-16-12-19(21(28)31-9-2)26(18(16)13-17)15-24(6,7)14-25-22(29)32-23(3,4)5;1-4-22-16(21)12-6-5-11-7-14-15(20)18-9-17(2,3)10-19(14)13(11)8-12;1-15(2)7-16-13(18)12-5-9-3-4-10(14(19)20)6-11(9)17(12)8-15;1-9(2,3)14-8(13)11-6-10(4,5)7-12;1-5(2,3-6)4-7/h10-13H,8-9,14-15H2,1-7H3,(H,25,29);5-8H,4,9-10H2,1-3H3,(H,18,20);3-6H,7-8H2,1-2H3,(H,16,18)(H,19,20);12H,6-7H2,1-5H3,(H,11,13);7H,3-4,6H2,1-2H3
• InChIKey: JDVKGFFNKSIXLA-UHFFFAOYSA-N
• XLogP: 10.74
• TPSA: 332.33 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1325.65
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,2-dimethylpropan-1-ol;tert-butyl N-(3-hydroxy-2,2-dimethylpropyl)carbamate;diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-2,6-dicarboxylate;4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate?

The IUPAC name of 3-amino-2,2-dimethylpropan-1-ol;tert-butyl N-(3-hydroxy-2,2-dimethylpropyl)carbamate;diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-2,6-dicarboxylate;4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate (CID 158887699) is 3-amino-2,2-dimethylpropan-1-ol;tert-butyl N-(3-hydroxy-2,2-dimethylpropyl)carbamate;diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-2,6-dicarboxylate;4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate.

What is the SMILES notation for 3-amino-2,2-dimethylpropan-1-ol;tert-butyl N-(3-hydroxy-2,2-dimethylpropyl)carbamate;diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-2,6-dicarboxylate;4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate?

The canonical SMILES for 3-amino-2,2-dimethylpropan-1-ol;tert-butyl N-(3-hydroxy-2,2-dimethylpropyl)carbamate;diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-2,6-dicarboxylate;4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate is CC(C)(CN)CO.CC(C)(CO)CNC(=O)OC(C)(C)C.CC1(C)CNC(=O)c2cc3ccc(C(=O)O)cc3n2C1.CCOC(=O)c1ccc2cc(C(=O)OCC)n(CC(C)(C)CNC(=O)OC(C)(C)C)c2c1.CCOC(=O)c1ccc2cc3n(c2c1)CC(C)(C)CNC3=O.

What is the InChIKey of 3-amino-2,2-dimethylpropan-1-ol;tert-butyl N-(3-hydroxy-2,2-dimethylpropyl)carbamate;diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-2,6-dicarboxylate;4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate?

The InChIKey is JDVKGFFNKSIXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O6.C17H20N2O3.C15H16N2O3.C10H21NO3.C5H13NO/c1-8-30-20(27)17-11-10-16-12-19(21(28)31-9-2)26(18(16)13-17)15-24(6,7)14-25-22(29)32-23(3,4)5;1-4-22-16(21)12-6-5-11-7-14-15(20)18-9-17(2,3)10-19(14)13(11)8-12;1-15(2)7-16-13(18)12-5-9-3-4-10(14(19)20)6-11(9)17(12)8-15;1-9(2,3)14-8(13)11-6-10(4,5)7-12;1-5(2,3-6)4-7/h10-13H,8-9,14-15H2,1-7H3,(H,25,29);5-8H,4,9-10H2,1-3H3,(H,18,20);3-6H,7-8H2,1-2H3,(H,16,18)(H,19,20);12H,6-7H2,1-5H3,(H,11,13);7H,3-4,6H2,1-2H3.

What are the key properties of 3-amino-2,2-dimethylpropan-1-ol;tert-butyl N-(3-hydroxy-2,2-dimethylpropyl)carbamate;diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-2,6-dicarboxylate;4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate?

3-amino-2,2-dimethylpropan-1-ol;tert-butyl N-(3-hydroxy-2,2-dimethylpropyl)carbamate;diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-2,6-dicarboxylate;4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate has a molecular weight of 1325.65 g/mol, XLogP of 10.74, 16 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-2,2-dimethylpropan-1-ol;tert-butyl N-(3-hydroxy-2,2-dimethylpropyl)carbamate;diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-2,6-dicarboxylate;4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate is sourced from PubChem (CID 158887699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).