(Z)-benzylidene-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-hydroxyazanium;tert-butyl N-[2-amino-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-amino-2-(6-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(hydroxyamino)-2-(1H-indol-3-yl)ethyl]carbamate

C97H126Br5N18O16+ — CID 161222650

About (Z)-benzylidene-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-hydroxyazanium;tert-butyl N-[2-amino-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-amino-2-(6-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(hydroxyamino)-2-(1H-indol-3-yl)ethyl]carbamate

(Z)-benzylidene-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-hydroxyazanium;tert-butyl N-[2-amino-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-amino-2-(6-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(hydroxyamino)-2-(1H-indol-3-yl)ethyl]carbamate (PubChem CID 161222650) has the molecular formula C97H126Br5N18O16+ and a molecular weight of 2199.70 g/mol. Its IUPAC name is (Z)-benzylidene-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-hydroxyazanium;tert-butyl N-[2-amino-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-amino-2-(6-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(hydroxyamino)-2-(1H-indol-3-yl)ethyl]carbamate.

Molecular Properties

• Compound Name: (Z)-benzylidene-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-hydroxyazanium;tert-butyl N-[2-amino-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-amino-2-(6-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(hydroxyamino)-2-(1H-indol-3-yl)ethyl]carbamate
• PubChem CID: 161222650
• Molecular Formula: C97H126Br5N18O16+
• Molecular Weight: 2199.70 g/mol
• Exact Mass: 2193.55
• IUPAC Name: (Z)-benzylidene-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-hydroxyazanium;tert-butyl N-[2-amino-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-amino-2-(6-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(hydroxyamino)-2-(1H-indol-3-yl)ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC(N)c1c[nH]c2cc(Br)ccc12.CC(C)(C)OC(=O)NCC(N)c1c[nH]c2ccc(Br)cc12.CC(C)(C)OC(=O)NCC(NO)c1c[nH]c2cc(Br)ccc12.CC(C)(C)OC(=O)NCC(NO)c1c[nH]c2ccc(Br)cc12.CC(C)(C)OC(=O)NCC(NO)c1c[nH]c2ccccc12.CC(C)(C)OC(=O)NCC(c1c[nH]c2ccc(Br)cc12)/[N+](O)=C/c1ccccc1
• InChI: InChI=1S/C22H24BrN3O3.2C15H20BrN3O3.2C15H20BrN3O2.C15H21N3O3/c1-22(2,3)29-21(27)25-13-20(26(28)14-15-7-5-4-6-8-15)18-12-24-19-10-9-16(23)11-17(18)19;1-15(2,3)22-14(20)18-8-13(19-21)11-7-17-12-5-4-9(16)6-10(11)12;1-15(2,3)22-14(20)18-8-13(19-21)11-7-17-12-6-9(16)4-5-10(11)12;1-15(2,3)21-14(20)19-8-12(17)11-7-18-13-5-4-9(16)6-10(11)13;1-15(2,3)21-14(20)19-8-12(17)11-7-18-13-6-9(16)4-5-10(11)13;1-15(2,3)21-14(19)17-9-13(18-20)11-8-16-12-7-5-4-6-10(11)12/h4-12,14,20,24H,13H2,1-3H3,(H-,25,27,28);2*4-7,13,17,19,21H,8H2,1-3H3,(H,18,20);2*4-7,12,18H,8,17H2,1-3H3,(H,19,20);4-8,13,16,18,20H,9H2,1-3H3,(H,17,19)/p+1/b26-14-
• InChIKey: JQCUUXBWBONCMD-PKZKEBOYSA-O
• XLogP: 21.59
• TPSA: 496.78 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2199.70
LogP ≤ 5	21.59
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-benzylidene-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-hydroxyazanium;tert-butyl N-[2-amino-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-amino-2-(6-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(hydroxyamino)-2-(1H-indol-3-yl)ethyl]carbamate?

The IUPAC name of (Z)-benzylidene-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-hydroxyazanium;tert-butyl N-[2-amino-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-amino-2-(6-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(hydroxyamino)-2-(1H-indol-3-yl)ethyl]carbamate (CID 161222650) is (Z)-benzylidene-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-hydroxyazanium;tert-butyl N-[2-amino-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-amino-2-(6-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(hydroxyamino)-2-(1H-indol-3-yl)ethyl]carbamate.

What is the SMILES notation for (Z)-benzylidene-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-hydroxyazanium;tert-butyl N-[2-amino-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-amino-2-(6-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(hydroxyamino)-2-(1H-indol-3-yl)ethyl]carbamate?

The canonical SMILES for (Z)-benzylidene-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-hydroxyazanium;tert-butyl N-[2-amino-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-amino-2-(6-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(hydroxyamino)-2-(1H-indol-3-yl)ethyl]carbamate is CC(C)(C)OC(=O)NCC(N)c1c[nH]c2cc(Br)ccc12.CC(C)(C)OC(=O)NCC(N)c1c[nH]c2ccc(Br)cc12.CC(C)(C)OC(=O)NCC(NO)c1c[nH]c2cc(Br)ccc12.CC(C)(C)OC(=O)NCC(NO)c1c[nH]c2ccc(Br)cc12.CC(C)(C)OC(=O)NCC(NO)c1c[nH]c2ccccc12.CC(C)(C)OC(=O)NCC(c1c[nH]c2ccc(Br)cc12)/[N+](O)=C/c1ccccc1.

What is the InChIKey of (Z)-benzylidene-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-hydroxyazanium;tert-butyl N-[2-amino-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-amino-2-(6-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(hydroxyamino)-2-(1H-indol-3-yl)ethyl]carbamate?

The InChIKey is JQCUUXBWBONCMD-PKZKEBOYSA-O. The full InChI is InChI=1S/C22H24BrN3O3.2C15H20BrN3O3.2C15H20BrN3O2.C15H21N3O3/c1-22(2,3)29-21(27)25-13-20(26(28)14-15-7-5-4-6-8-15)18-12-24-19-10-9-16(23)11-17(18)19;1-15(2,3)22-14(20)18-8-13(19-21)11-7-17-12-5-4-9(16)6-10(11)12;1-15(2,3)22-14(20)18-8-13(19-21)11-7-17-12-6-9(16)4-5-10(11)12;1-15(2,3)21-14(20)19-8-12(17)11-7-18-13-5-4-9(16)6-10(11)13;1-15(2,3)21-14(20)19-8-12(17)11-7-18-13-6-9(16)4-5-10(11)13;1-15(2,3)21-14(19)17-9-13(18-20)11-8-16-12-7-5-4-6-10(11)12/h4-12,14,20,24H,13H2,1-3H3,(H-,25,27,28);2*4-7,13,17,19,21H,8H2,1-3H3,(H,18,20);2*4-7,12,18H,8,17H2,1-3H3,(H,19,20);4-8,13,16,18,20H,9H2,1-3H3,(H,17,19)/p+1/b26-14-;;;;;.

What are the key properties of (Z)-benzylidene-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-hydroxyazanium;tert-butyl N-[2-amino-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-amino-2-(6-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(hydroxyamino)-2-(1H-indol-3-yl)ethyl]carbamate?

(Z)-benzylidene-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-hydroxyazanium;tert-butyl N-[2-amino-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-amino-2-(6-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(hydroxyamino)-2-(1H-indol-3-yl)ethyl]carbamate has a molecular weight of 2199.70 g/mol, XLogP of 21.59, 23 rotatable bonds, 21 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-benzylidene-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-hydroxyazanium;tert-butyl N-[2-amino-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-amino-2-(6-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(hydroxyamino)-2-(1H-indol-3-yl)ethyl]carbamate is sourced from PubChem (CID 161222650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).