tert-butyl 4-(3-bromophenyl)-5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C33H40BrN3O4 — CID 59177407

About tert-butyl 4-(3-bromophenyl)-5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(3-bromophenyl)-5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 59177407) has the molecular formula C33H40BrN3O4 and a molecular weight of 622.60 g/mol. Its IUPAC name is tert-butyl 4-(3-bromophenyl)-5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(3-bromophenyl)-5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 59177407
• Molecular Formula: C33H40BrN3O4
• Molecular Weight: 622.60 g/mol
• Exact Mass: 621.22
• IUPAC Name: tert-butyl 4-(3-bromophenyl)-5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: COCCCn1cc(CN(C(=O)C2=C(c3cccc(Br)c3)CCN(C(=O)OC(C)(C)C)C2)C2CC2)c2ccccc21
• InChI: InChI=1S/C33H40BrN3O4/c1-33(2,3)41-32(39)36-17-15-27(23-9-7-10-25(34)19-23)29(22-36)31(38)37(26-13-14-26)21-24-20-35(16-8-18-40-4)30-12-6-5-11-28(24)30/h5-7,9-12,19-20,26H,8,13-18,21-22H2,1-4H3
• InChIKey: VDSXEAWIEGHFIG-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 64.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.60
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-bromophenyl)-5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-(3-bromophenyl)-5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 59177407) is tert-butyl 4-(3-bromophenyl)-5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-(3-bromophenyl)-5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-(3-bromophenyl)-5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate is COCCCn1cc(CN(C(=O)C2=C(c3cccc(Br)c3)CCN(C(=O)OC(C)(C)C)C2)C2CC2)c2ccccc21.

What is the InChIKey of tert-butyl 4-(3-bromophenyl)-5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is VDSXEAWIEGHFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40BrN3O4/c1-33(2,3)41-32(39)36-17-15-27(23-9-7-10-25(34)19-23)29(22-36)31(38)37(26-13-14-26)21-24-20-35(16-8-18-40-4)30-12-6-5-11-28(24)30/h5-7,9-12,19-20,26H,8,13-18,21-22H2,1-4H3.

What are the key properties of tert-butyl 4-(3-bromophenyl)-5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-(3-bromophenyl)-5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 622.60 g/mol, XLogP of 7.03, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(3-bromophenyl)-5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 59177407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).