tert-butyl N-[1-(1H-indol-5-yl)-3,4-dihydro-2H-quinolin-4-yl]-N-[[1-(1H-indol-5-yl)-3,4-dihydro-2H-quinolin-4-yl]-methylamino]carbamate

C40H42N6O2 — CID 71029209

About tert-butyl N-[1-(1H-indol-5-yl)-3,4-dihydro-2H-quinolin-4-yl]-N-[[1-(1H-indol-5-yl)-3,4-dihydro-2H-quinolin-4-yl]-methylamino]carbamate

tert-butyl N-[1-(1H-indol-5-yl)-3,4-dihydro-2H-quinolin-4-yl]-N-[[1-(1H-indol-5-yl)-3,4-dihydro-2H-quinolin-4-yl]-methylamino]carbamate (PubChem CID 71029209) has the molecular formula C40H42N6O2 and a molecular weight of 638.82 g/mol. Its IUPAC name is tert-butyl N-[1-(1H-indol-5-yl)-3,4-dihydro-2H-quinolin-4-yl]-N-[[1-(1H-indol-5-yl)-3,4-dihydro-2H-quinolin-4-yl]-methylamino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-(1H-indol-5-yl)-3,4-dihydro-2H-quinolin-4-yl]-N-[[1-(1H-indol-5-yl)-3,4-dihydro-2H-quinolin-4-yl]-methylamino]carbamate
• PubChem CID: 71029209
• Molecular Formula: C40H42N6O2
• Molecular Weight: 638.82 g/mol
• Exact Mass: 638.34
• IUPAC Name: tert-butyl N-[1-(1H-indol-5-yl)-3,4-dihydro-2H-quinolin-4-yl]-N-[[1-(1H-indol-5-yl)-3,4-dihydro-2H-quinolin-4-yl]-methylamino]carbamate
• SMILES: CN(C1CCN(c2ccc3[nH]ccc3c2)c2ccccc21)N(C(=O)OC(C)(C)C)C1CCN(c2ccc3[nH]ccc3c2)c2ccccc21
• InChI: InChI=1S/C40H42N6O2/c1-40(2,3)48-39(47)46(38-20-24-45(37-12-8-6-10-32(37)38)30-14-16-34-28(26-30)18-22-42-34)43(4)35-19-23-44(36-11-7-5-9-31(35)36)29-13-15-33-27(25-29)17-21-41-33/h5-18,21-22,25-26,35,38,41-42H,19-20,23-24H2,1-4H3
• InChIKey: BYVJBUCDZAKTRQ-UHFFFAOYSA-N
• XLogP: 9.60
• TPSA: 70.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.82
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 N-[1-(1H-indol-5-yl)-3,4-dihydro-2H-quinolin-4-yl]-N-[[1-(1H-indol-5-yl)-3,4-dihydro-2H-quinolin-4-yl]-methylamino]carbamate?

The IUPAC name of tert-butyl N-[1-(1H-indol-5-yl)-3,4-dihydro-2H-quinolin-4-yl]-N-[[1-(1H-indol-5-yl)-3,4-dihydro-2H-quinolin-4-yl]-methylamino]carbamate (CID 71029209) is tert-butyl N-[1-(1H-indol-5-yl)-3,4-dihydro-2H-quinolin-4-yl]-N-[[1-(1H-indol-5-yl)-3,4-dihydro-2H-quinolin-4-yl]-methylamino]carbamate.

What is the SMILES notation for tert-butyl N-[1-(1H-indol-5-yl)-3,4-dihydro-2H-quinolin-4-yl]-N-[[1-(1H-indol-5-yl)-3,4-dihydro-2H-quinolin-4-yl]-methylamino]carbamate?

The canonical SMILES for tert-butyl N-[1-(1H-indol-5-yl)-3,4-dihydro-2H-quinolin-4-yl]-N-[[1-(1H-indol-5-yl)-3,4-dihydro-2H-quinolin-4-yl]-methylamino]carbamate is CN(C1CCN(c2ccc3[nH]ccc3c2)c2ccccc21)N(C(=O)OC(C)(C)C)C1CCN(c2ccc3[nH]ccc3c2)c2ccccc21.

What is the InChIKey of tert-butyl N-[1-(1H-indol-5-yl)-3,4-dihydro-2H-quinolin-4-yl]-N-[[1-(1H-indol-5-yl)-3,4-dihydro-2H-quinolin-4-yl]-methylamino]carbamate?

The InChIKey is BYVJBUCDZAKTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N6O2/c1-40(2,3)48-39(47)46(38-20-24-45(37-12-8-6-10-32(37)38)30-14-16-34-28(26-30)18-22-42-34)43(4)35-19-23-44(36-11-7-5-9-31(35)36)29-13-15-33-27(25-29)17-21-41-33/h5-18,21-22,25-26,35,38,41-42H,19-20,23-24H2,1-4H3.

What are the key properties of tert-butyl N-[1-(1H-indol-5-yl)-3,4-dihydro-2H-quinolin-4-yl]-N-[[1-(1H-indol-5-yl)-3,4-dihydro-2H-quinolin-4-yl]-methylamino]carbamate?

tert-butyl N-[1-(1H-indol-5-yl)-3,4-dihydro-2H-quinolin-4-yl]-N-[[1-(1H-indol-5-yl)-3,4-dihydro-2H-quinolin-4-yl]-methylamino]carbamate has a molecular weight of 638.82 g/mol, XLogP of 9.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-(1H-indol-5-yl)-3,4-dihydro-2H-quinolin-4-yl]-N-[[1-(1H-indol-5-yl)-3,4-dihydro-2H-quinolin-4-yl]-methylamino]carbamate is sourced from PubChem (CID 71029209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).