tert-butyl N-[2-(benzylamino)-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(benzylamino)-2-(1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(benzylamino)-2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate

C67H82BrN9O7 — CID 158697118

About tert-butyl N-[2-(benzylamino)-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(benzylamino)-2-(1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(benzylamino)-2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate

tert-butyl N-[2-(benzylamino)-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(benzylamino)-2-(1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(benzylamino)-2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate (PubChem CID 158697118) has the molecular formula C67H82BrN9O7 and a molecular weight of 1205.35 g/mol. Its IUPAC name is tert-butyl N-[2-(benzylamino)-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(benzylamino)-2-(1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(benzylamino)-2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-(benzylamino)-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(benzylamino)-2-(1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(benzylamino)-2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate
• PubChem CID: 158697118
• Molecular Formula: C67H82BrN9O7
• Molecular Weight: 1205.35 g/mol
• Exact Mass: 1203.55
• IUPAC Name: tert-butyl N-[2-(benzylamino)-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(benzylamino)-2-(1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(benzylamino)-2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC(NCc1ccccc1)c1c[nH]c2ccc(Br)cc12.CC(C)(C)OC(=O)NCC(NCc1ccccc1)c1c[nH]c2ccccc12.COc1ccc2[nH]cc(C(CNC(=O)OC(C)(C)C)NCc3ccccc3)c2c1
• InChI: InChI=1S/C23H29N3O3.C22H26BrN3O2.C22H27N3O2/c1-23(2,3)29-22(27)26-15-21(24-13-16-8-6-5-7-9-16)19-14-25-20-11-10-17(28-4)12-18(19)20;1-22(2,3)28-21(27)26-14-20(24-12-15-7-5-4-6-8-15)18-13-25-19-10-9-16(23)11-17(18)19;1-22(2,3)27-21(26)25-15-20(23-13-16-9-5-4-6-10-16)18-14-24-19-12-8-7-11-17(18)19/h5-12,14,21,24-25H,13,15H2,1-4H3,(H,26,27);4-11,13,20,24-25H,12,14H2,1-3H3,(H,26,27);4-12,14,20,23-24H,13,15H2,1-3H3,(H,25,26)
• InChIKey: IHBWDUMZDOOMFI-UHFFFAOYSA-N
• XLogP: 14.34
• TPSA: 207.68 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1205.35
LogP ≤ 5	14.34
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(benzylamino)-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(benzylamino)-2-(1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(benzylamino)-2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-(benzylamino)-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(benzylamino)-2-(1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(benzylamino)-2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate (CID 158697118) is tert-butyl N-[2-(benzylamino)-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(benzylamino)-2-(1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(benzylamino)-2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-(benzylamino)-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(benzylamino)-2-(1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(benzylamino)-2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-(benzylamino)-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(benzylamino)-2-(1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(benzylamino)-2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate is CC(C)(C)OC(=O)NCC(NCc1ccccc1)c1c[nH]c2ccc(Br)cc12.CC(C)(C)OC(=O)NCC(NCc1ccccc1)c1c[nH]c2ccccc12.COc1ccc2[nH]cc(C(CNC(=O)OC(C)(C)C)NCc3ccccc3)c2c1.

What is the InChIKey of tert-butyl N-[2-(benzylamino)-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(benzylamino)-2-(1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(benzylamino)-2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate?

The InChIKey is IHBWDUMZDOOMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3.C22H26BrN3O2.C22H27N3O2/c1-23(2,3)29-22(27)26-15-21(24-13-16-8-6-5-7-9-16)19-14-25-20-11-10-17(28-4)12-18(19)20;1-22(2,3)28-21(27)26-14-20(24-12-15-7-5-4-6-8-15)18-13-25-19-10-9-16(23)11-17(18)19;1-22(2,3)27-21(26)25-15-20(23-13-16-9-5-4-6-10-16)18-14-24-19-12-8-7-11-17(18)19/h5-12,14,21,24-25H,13,15H2,1-4H3,(H,26,27);4-11,13,20,24-25H,12,14H2,1-3H3,(H,26,27);4-12,14,20,23-24H,13,15H2,1-3H3,(H,25,26).

What are the key properties of tert-butyl N-[2-(benzylamino)-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(benzylamino)-2-(1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(benzylamino)-2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate?

tert-butyl N-[2-(benzylamino)-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(benzylamino)-2-(1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(benzylamino)-2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate has a molecular weight of 1205.35 g/mol, XLogP of 14.34, 19 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-(benzylamino)-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(benzylamino)-2-(1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(benzylamino)-2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate is sourced from PubChem (CID 158697118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).