tert-butyl N-[2-[[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophen-3-yl]carbamoyl]-1-benzofuran-5-yl]carbamate

C32H28ClN3O6S — CID 101150048

About tert-butyl N-[2-[[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophen-3-yl]carbamoyl]-1-benzofuran-5-yl]carbamate

tert-butyl N-[2-[[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophen-3-yl]carbamoyl]-1-benzofuran-5-yl]carbamate (PubChem CID 101150048) has the molecular formula C32H28ClN3O6S and a molecular weight of 618.11 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophen-3-yl]carbamoyl]-1-benzofuran-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophen-3-yl]carbamoyl]-1-benzofuran-5-yl]carbamate
• PubChem CID: 101150048
• Molecular Formula: C32H28ClN3O6S
• Molecular Weight: 618.11 g/mol
• Exact Mass: 617.14
• IUPAC Name: tert-butyl N-[2-[[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophen-3-yl]carbamoyl]-1-benzofuran-5-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc2oc(C(=O)Nc3csc(C(=O)N4C[C@@H](CCl)c5c4cc(O)c4ccccc54)c3)cc2c1
• InChI: InChI=1S/C32H28ClN3O6S/c1-32(2,3)42-31(40)35-19-8-9-25-17(10-19)11-26(41-25)29(38)34-20-12-27(43-16-20)30(39)36-15-18(14-33)28-22-7-5-4-6-21(22)24(37)13-23(28)36/h4-13,16,18,37H,14-15H2,1-3H3,(H,34,38)(H,35,40)/t18-/m1/s1
• InChIKey: JCVPVYGSEKWSJQ-GOSISDBHSA-N
• XLogP: 7.94
• TPSA: 121.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.11
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophen-3-yl]carbamoyl]-1-benzofuran-5-yl]carbamate?

The IUPAC name of tert-butyl N-[2-[[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophen-3-yl]carbamoyl]-1-benzofuran-5-yl]carbamate (CID 101150048) is tert-butyl N-[2-[[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophen-3-yl]carbamoyl]-1-benzofuran-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophen-3-yl]carbamoyl]-1-benzofuran-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophen-3-yl]carbamoyl]-1-benzofuran-5-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc2oc(C(=O)Nc3csc(C(=O)N4C[C@@H](CCl)c5c4cc(O)c4ccccc54)c3)cc2c1.

What is the InChIKey of tert-butyl N-[2-[[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophen-3-yl]carbamoyl]-1-benzofuran-5-yl]carbamate?

The InChIKey is JCVPVYGSEKWSJQ-GOSISDBHSA-N. The full InChI is InChI=1S/C32H28ClN3O6S/c1-32(2,3)42-31(40)35-19-8-9-25-17(10-19)11-26(41-25)29(38)34-20-12-27(43-16-20)30(39)36-15-18(14-33)28-22-7-5-4-6-21(22)24(37)13-23(28)36/h4-13,16,18,37H,14-15H2,1-3H3,(H,34,38)(H,35,40)/t18-/m1/s1.

What are the key properties of tert-butyl N-[2-[[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophen-3-yl]carbamoyl]-1-benzofuran-5-yl]carbamate?

tert-butyl N-[2-[[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophen-3-yl]carbamoyl]-1-benzofuran-5-yl]carbamate has a molecular weight of 618.11 g/mol, XLogP of 7.94, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophen-3-yl]carbamoyl]-1-benzofuran-5-yl]carbamate is sourced from PubChem (CID 101150048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).