methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

C33H24ClF3N4O7 — CID 11802684

IUPACmethyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)[nH]c2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3cc4cc(OC)ccc4o3)ccc2[nH]1
InChIInChI=1S/C33H24ClF3N4O7/c1-46-18-4-6-23-15(8-18)10-24(48-23)30(43)38-17-3-5-19-14(7-17)9-20(39-19)31(44)41-13-16(12-34)25-21(41)11-22(42)28-26(25)27(32(45)47-2)29(40-28)33(35,36)37/h3-11,16,39-40,42H,12-13H2,1-2H3,(H,38,43)/t16-/m1/s1
InChIKeyLYKBMFHMQFGYHE-MRXNPFEDSA-N
MW681.02 g/mol
LogP7.15
Rot. Bonds6

About methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (PubChem CID 11802684) has the molecular formula C33H24ClF3N4O7 and a molecular weight of 681.02 g/mol. Its IUPAC name is methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.

Molecular Properties

Compound Namemethyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
PubChem CID11802684
Molecular FormulaC33H24ClF3N4O7
Molecular Weight681.02 g/mol
Exact Mass680.13
IUPAC Namemethyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)[nH]c2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3cc4cc(OC)ccc4o3)ccc2[nH]1
InChIInChI=1S/C33H24ClF3N4O7/c1-46-18-4-6-23-15(8-18)10-24(48-23)30(43)38-17-3-5-19-14(7-17)9-20(39-19)31(44)41-13-16(12-34)25-21(41)11-22(42)28-26(25)27(32(45)47-2)29(40-28)33(35,36)37/h3-11,16,39-40,42H,12-13H2,1-2H3,(H,38,43)/t16-/m1/s1
InChIKeyLYKBMFHMQFGYHE-MRXNPFEDSA-N
XLogP7.15
TPSA149.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.02
LogP ≤ 57.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?
The IUPAC name of methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (CID 11802684) is methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.
What is the SMILES notation for methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?
The canonical SMILES for methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is COC(=O)c1c(C(F)(F)F)[nH]c2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3cc4cc(OC)ccc4o3)ccc2[nH]1.
What is the InChIKey of methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?
The InChIKey is LYKBMFHMQFGYHE-MRXNPFEDSA-N. The full InChI is InChI=1S/C33H24ClF3N4O7/c1-46-18-4-6-23-15(8-18)10-24(48-23)30(43)38-17-3-5-19-14(7-17)9-20(39-19)31(44)41-13-16(12-34)25-21(41)11-22(42)28-26(25)27(32(45)47-2)29(40-28)33(35,36)37/h3-11,16,39-40,42H,12-13H2,1-2H3,(H,38,43)/t16-/m1/s1.
What are the key properties of methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?
methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate has a molecular weight of 681.02 g/mol, XLogP of 7.15, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is sourced from PubChem (CID 11802684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).