tert-butyl N-[2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1-benzofuran-5-yl]carbamate

C38H33ClN4O6 — CID 101150077

About tert-butyl N-[2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1-benzofuran-5-yl]carbamate

tert-butyl N-[2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1-benzofuran-5-yl]carbamate (PubChem CID 101150077) has the molecular formula C38H33ClN4O6 and a molecular weight of 677.16 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1-benzofuran-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1-benzofuran-5-yl]carbamate
• PubChem CID: 101150077
• Molecular Formula: C38H33ClN4O6
• Molecular Weight: 677.16 g/mol
• Exact Mass: 676.21
• IUPAC Name: tert-butyl N-[2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1-benzofuran-5-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc2oc(C(=O)N3CCc4c3ccc3[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(O)c5ccccc65)cc43)cc2c1
• InChI: InChI=1S/C38H33ClN4O6/c1-38(2,3)49-37(47)40-22-8-11-32-20(14-22)15-33(48-32)36(46)42-13-12-23-26-16-28(41-27(26)9-10-29(23)42)35(45)43-19-21(18-39)34-25-7-5-4-6-24(25)31(44)17-30(34)43/h4-11,14-17,21,41,44H,12-13,18-19H2,1-3H3,(H,40,47)/t21-/m1/s1
• InChIKey: YBTWLUGHQWULDP-OAQYLSRUSA-N
• XLogP: 8.31
• TPSA: 128.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.16
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1-benzofuran-5-yl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1-benzofuran-5-yl]carbamate (CID 101150077) is tert-butyl N-[2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1-benzofuran-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1-benzofuran-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1-benzofuran-5-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc2oc(C(=O)N3CCc4c3ccc3[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(O)c5ccccc65)cc43)cc2c1.

What is the InChIKey of tert-butyl N-[2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1-benzofuran-5-yl]carbamate?

The InChIKey is YBTWLUGHQWULDP-OAQYLSRUSA-N. The full InChI is InChI=1S/C38H33ClN4O6/c1-38(2,3)49-37(47)40-22-8-11-32-20(14-22)15-33(48-32)36(46)42-13-12-23-26-16-28(41-27(26)9-10-29(23)42)35(45)43-19-21(18-39)34-25-7-5-4-6-24(25)31(44)17-30(34)43/h4-11,14-17,21,41,44H,12-13,18-19H2,1-3H3,(H,40,47)/t21-/m1/s1.

What are the key properties of tert-butyl N-[2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1-benzofuran-5-yl]carbamate?

tert-butyl N-[2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1-benzofuran-5-yl]carbamate has a molecular weight of 677.16 g/mol, XLogP of 8.31, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1-benzofuran-5-yl]carbamate is sourced from PubChem (CID 101150077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).