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

C23H17ClF3N3O5 — CID 46887629

IUPACmethyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESCOC(=O)c1cc2c3c(cc(O)c2[nH]1)N(C(=O)c1cc2cc(OC(F)(F)F)ccc2[nH]1)C[C@H]3CCl
InChIInChI=1S/C23H17ClF3N3O5/c1-34-22(33)16-6-13-19-11(8-24)9-30(17(19)7-18(31)20(13)29-16)21(32)15-5-10-4-12(35-23(25,26)27)2-3-14(10)28-15/h2-7,11,28-29,31H,8-9H2,1H3/t11-/m1/s1
InChIKeyJUSPCYOMPZWDIT-LLVKDONJSA-N
MW507.85 g/mol
LogP5.02
Rot. Bonds4

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

methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (PubChem CID 46887629) has the molecular formula C23H17ClF3N3O5 and a molecular weight of 507.85 g/mol. Its IUPAC name is methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
PubChem CID46887629
Molecular FormulaC23H17ClF3N3O5
Molecular Weight507.85 g/mol
Exact Mass507.08
IUPAC Namemethyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESCOC(=O)c1cc2c3c(cc(O)c2[nH]1)N(C(=O)c1cc2cc(OC(F)(F)F)ccc2[nH]1)C[C@H]3CCl
InChIInChI=1S/C23H17ClF3N3O5/c1-34-22(33)16-6-13-19-11(8-24)9-30(17(19)7-18(31)20(13)29-16)21(32)15-5-10-4-12(35-23(25,26)27)2-3-14(10)28-15/h2-7,11,28-29,31H,8-9H2,1H3/t11-/m1/s1
InChIKeyJUSPCYOMPZWDIT-LLVKDONJSA-N
XLogP5.02
TPSA107.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.85
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The IUPAC name of methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (CID 46887629) is methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.
What is the SMILES notation for methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The canonical SMILES for methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is COC(=O)c1cc2c3c(cc(O)c2[nH]1)N(C(=O)c1cc2cc(OC(F)(F)F)ccc2[nH]1)C[C@H]3CCl.
What is the InChIKey of methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The InChIKey is JUSPCYOMPZWDIT-LLVKDONJSA-N. The full InChI is InChI=1S/C23H17ClF3N3O5/c1-34-22(33)16-6-13-19-11(8-24)9-30(17(19)7-18(31)20(13)29-16)21(32)15-5-10-4-12(35-23(25,26)27)2-3-14(10)28-15/h2-7,11,28-29,31H,8-9H2,1H3/t11-/m1/s1.
What are the key properties of methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate has a molecular weight of 507.85 g/mol, XLogP of 5.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is sourced from PubChem (CID 46887629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).