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

C22H17ClFN3O4 — CID 46887737

IUPACmethyl (8S)-8-(chloromethyl)-6-(5-fluoro-1H-indole-2-carbonyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESCOC(=O)c1cc2c3c(cc(O)c2[nH]1)N(C(=O)c1cc2cc(F)ccc2[nH]1)C[C@H]3CCl
InChIInChI=1S/C22H17ClFN3O4/c1-31-22(30)16-6-13-19-11(8-23)9-27(17(19)7-18(28)20(13)26-16)21(29)15-5-10-4-12(24)2-3-14(10)25-15/h2-7,11,25-26,28H,8-9H2,1H3/t11-/m1/s1
InChIKeySVTNEVYZIWULFL-LLVKDONJSA-N
MW441.85 g/mol
LogP4.26
Rot. Bonds3

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

methyl (8S)-8-(chloromethyl)-6-(5-fluoro-1H-indole-2-carbonyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (PubChem CID 46887737) has the molecular formula C22H17ClFN3O4 and a molecular weight of 441.85 g/mol. Its IUPAC name is methyl (8S)-8-(chloromethyl)-6-(5-fluoro-1H-indole-2-carbonyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl (8S)-8-(chloromethyl)-6-(5-fluoro-1H-indole-2-carbonyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
PubChem CID46887737
Molecular FormulaC22H17ClFN3O4
Molecular Weight441.85 g/mol
Exact Mass441.09
IUPAC Namemethyl (8S)-8-(chloromethyl)-6-(5-fluoro-1H-indole-2-carbonyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESCOC(=O)c1cc2c3c(cc(O)c2[nH]1)N(C(=O)c1cc2cc(F)ccc2[nH]1)C[C@H]3CCl
InChIInChI=1S/C22H17ClFN3O4/c1-31-22(30)16-6-13-19-11(8-23)9-27(17(19)7-18(28)20(13)26-16)21(29)15-5-10-4-12(24)2-3-14(10)25-15/h2-7,11,25-26,28H,8-9H2,1H3/t11-/m1/s1
InChIKeySVTNEVYZIWULFL-LLVKDONJSA-N
XLogP4.26
TPSA98.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.85
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (8S)-8-(chloromethyl)-6-(5-fluoro-1H-indole-2-carbonyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The IUPAC name of methyl (8S)-8-(chloromethyl)-6-(5-fluoro-1H-indole-2-carbonyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (CID 46887737) is methyl (8S)-8-(chloromethyl)-6-(5-fluoro-1H-indole-2-carbonyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.
What is the SMILES notation for methyl (8S)-8-(chloromethyl)-6-(5-fluoro-1H-indole-2-carbonyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The canonical SMILES for methyl (8S)-8-(chloromethyl)-6-(5-fluoro-1H-indole-2-carbonyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is COC(=O)c1cc2c3c(cc(O)c2[nH]1)N(C(=O)c1cc2cc(F)ccc2[nH]1)C[C@H]3CCl.
What is the InChIKey of methyl (8S)-8-(chloromethyl)-6-(5-fluoro-1H-indole-2-carbonyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The InChIKey is SVTNEVYZIWULFL-LLVKDONJSA-N. The full InChI is InChI=1S/C22H17ClFN3O4/c1-31-22(30)16-6-13-19-11(8-23)9-27(17(19)7-18(28)20(13)26-16)21(29)15-5-10-4-12(24)2-3-14(10)25-15/h2-7,11,25-26,28H,8-9H2,1H3/t11-/m1/s1.
What are the key properties of methyl (8S)-8-(chloromethyl)-6-(5-fluoro-1H-indole-2-carbonyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
methyl (8S)-8-(chloromethyl)-6-(5-fluoro-1H-indole-2-carbonyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate has a molecular weight of 441.85 g/mol, XLogP of 4.26, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S)-8-(chloromethyl)-6-(5-fluoro-1H-indole-2-carbonyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is sourced from PubChem (CID 46887737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).