tert-butyl N-[2-[[2-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate

C35H33ClN6O5 — CID 118146422

About tert-butyl N-[2-[[2-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate

tert-butyl N-[2-[[2-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate (PubChem CID 118146422) has the molecular formula C35H33ClN6O5 and a molecular weight of 653.14 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate
• PubChem CID: 118146422
• Molecular Formula: C35H33ClN6O5
• Molecular Weight: 653.14 g/mol
• Exact Mass: 652.22
• IUPAC Name: tert-butyl N-[2-[[2-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate
• SMILES: Cc1c[nH]c2c(O)cc3c(c12)C(CCl)CN3C(=O)c1cc2cc(NC(=O)c3cc4cc(NC(=O)OC(C)(C)C)ccc4[nH]3)ccc2[nH]1
• InChI: InChI=1S/C35H33ClN6O5/c1-17-15-37-31-28(43)13-27-30(29(17)31)20(14-36)16-42(27)33(45)26-12-19-9-21(5-7-24(19)41-26)38-32(44)25-11-18-10-22(6-8-23(18)40-25)39-34(46)47-35(2,3)4/h5-13,15,20,37,40-41,43H,14,16H2,1-4H3,(H,38,44)(H,39,46)
• InChIKey: FYNVJRUNNVIJIE-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 155.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	653.14
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

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-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate?

The IUPAC name of tert-butyl N-[2-[[2-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate (CID 118146422) is tert-butyl N-[2-[[2-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[2-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[2-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate is Cc1c[nH]c2c(O)cc3c(c12)C(CCl)CN3C(=O)c1cc2cc(NC(=O)c3cc4cc(NC(=O)OC(C)(C)C)ccc4[nH]3)ccc2[nH]1.

What is the InChIKey of tert-butyl N-[2-[[2-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate?

The InChIKey is FYNVJRUNNVIJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33ClN6O5/c1-17-15-37-31-28(43)13-27-30(29(17)31)20(14-36)16-42(27)33(45)26-12-19-9-21(5-7-24(19)41-26)38-32(44)25-11-18-10-22(6-8-23(18)40-25)39-34(46)47-35(2,3)4/h5-13,15,20,37,40-41,43H,14,16H2,1-4H3,(H,38,44)(H,39,46).

What are the key properties of tert-butyl N-[2-[[2-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate?

tert-butyl N-[2-[[2-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate has a molecular weight of 653.14 g/mol, XLogP of 7.73, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[2-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate is sourced from PubChem (CID 118146422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).