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

C37H32ClN5O6 — CID 10305308

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

tert-butyl N-[2-[2-[(1R)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1,3-benzoxazol-6-yl]carbamate (PubChem CID 10305308) has the molecular formula C37H32ClN5O6 and a molecular weight of 678.15 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[(1R)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1,3-benzoxazol-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[(1R)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1,3-benzoxazol-6-yl]carbamate
• PubChem CID: 10305308
• Molecular Formula: C37H32ClN5O6
• Molecular Weight: 678.15 g/mol
• Exact Mass: 677.20
• IUPAC Name: tert-butyl N-[2-[2-[(1R)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1,3-benzoxazol-6-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc2nc(C(=O)N3CCc4c3ccc3[nH]c(C(=O)N5C[C@H](CCl)c6c5cc(O)c5ccccc65)cc43)oc2c1
• InChI: InChI=1S/C37H32ClN5O6/c1-37(2,3)49-36(47)39-20-8-9-26-31(14-20)48-33(41-26)35(46)42-13-12-21-24-15-27(40-25(24)10-11-28(21)42)34(45)43-18-19(17-38)32-23-7-5-4-6-22(23)30(44)16-29(32)43/h4-11,14-16,19,40,44H,12-13,17-18H2,1-3H3,(H,39,47)/t19-/m0/s1
• InChIKey: SNNFURGVBFTYGF-IBGZPJMESA-N
• XLogP: 7.70
• TPSA: 141.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.15
LogP ≤ 5	7.70
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-[2-[(1R)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1,3-benzoxazol-6-yl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[(1R)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1,3-benzoxazol-6-yl]carbamate (CID 10305308) is tert-butyl N-[2-[2-[(1R)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1,3-benzoxazol-6-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[2-[(1R)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1,3-benzoxazol-6-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc2nc(C(=O)N3CCc4c3ccc3[nH]c(C(=O)N5C[C@H](CCl)c6c5cc(O)c5ccccc65)cc43)oc2c1.

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

The InChIKey is SNNFURGVBFTYGF-IBGZPJMESA-N. The full InChI is InChI=1S/C37H32ClN5O6/c1-37(2,3)49-36(47)39-20-8-9-26-31(14-20)48-33(41-26)35(46)42-13-12-21-24-15-27(40-25(24)10-11-28(21)42)34(45)43-18-19(17-38)32-23-7-5-4-6-22(23)30(44)16-29(32)43/h4-11,14-16,19,40,44H,12-13,17-18H2,1-3H3,(H,39,47)/t19-/m0/s1.

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

tert-butyl N-[2-[2-[(1R)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1,3-benzoxazol-6-yl]carbamate has a molecular weight of 678.15 g/mol, XLogP of 7.70, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[(1R)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1,3-benzoxazol-6-yl]carbamate is sourced from PubChem (CID 10305308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).