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

C22H18ClN3O5 — CID 46887697

IUPACmethyl (8S)-8-(chloromethyl)-4-hydroxy-6-(5-hydroxy-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(O)ccc2[nH]1)C[C@H]3CCl
InChIInChI=1S/C22H18ClN3O5/c1-31-22(30)16-6-13-19-11(8-23)9-26(17(19)7-18(28)20(13)25-16)21(29)15-5-10-4-12(27)2-3-14(10)24-15/h2-7,11,24-25,27-28H,8-9H2,1H3/t11-/m1/s1
InChIKeyYXPDNMJLWRJDBF-LLVKDONJSA-N
MW439.86 g/mol
LogP3.83
Rot. Bonds3

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

methyl (8S)-8-(chloromethyl)-4-hydroxy-6-(5-hydroxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (PubChem CID 46887697) has the molecular formula C22H18ClN3O5 and a molecular weight of 439.86 g/mol. Its IUPAC name is methyl (8S)-8-(chloromethyl)-4-hydroxy-6-(5-hydroxy-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-hydroxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
PubChem CID46887697
Molecular FormulaC22H18ClN3O5
Molecular Weight439.86 g/mol
Exact Mass439.09
IUPAC Namemethyl (8S)-8-(chloromethyl)-4-hydroxy-6-(5-hydroxy-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(O)ccc2[nH]1)C[C@H]3CCl
InChIInChI=1S/C22H18ClN3O5/c1-31-22(30)16-6-13-19-11(8-23)9-26(17(19)7-18(28)20(13)25-16)21(29)15-5-10-4-12(27)2-3-14(10)24-15/h2-7,11,24-25,27-28H,8-9H2,1H3/t11-/m1/s1
InChIKeyYXPDNMJLWRJDBF-LLVKDONJSA-N
XLogP3.83
TPSA118.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.86
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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)-4-hydroxy-6-(5-hydroxy-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-hydroxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (CID 46887697) is methyl (8S)-8-(chloromethyl)-4-hydroxy-6-(5-hydroxy-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-hydroxy-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-hydroxy-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(O)ccc2[nH]1)C[C@H]3CCl.
What is the InChIKey of methyl (8S)-8-(chloromethyl)-4-hydroxy-6-(5-hydroxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The InChIKey is YXPDNMJLWRJDBF-LLVKDONJSA-N. The full InChI is InChI=1S/C22H18ClN3O5/c1-31-22(30)16-6-13-19-11(8-23)9-26(17(19)7-18(28)20(13)25-16)21(29)15-5-10-4-12(27)2-3-14(10)24-15/h2-7,11,24-25,27-28H,8-9H2,1H3/t11-/m1/s1.
What are the key properties of methyl (8S)-8-(chloromethyl)-4-hydroxy-6-(5-hydroxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
methyl (8S)-8-(chloromethyl)-4-hydroxy-6-(5-hydroxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate has a molecular weight of 439.86 g/mol, XLogP of 3.83, 3 rotatable bonds, 4 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-hydroxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is sourced from PubChem (CID 46887697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).