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

C23H20ClN3O5 — CID 46887698

IUPACmethyl (8S)-8-(chloromethyl)-4-hydroxy-6-(5-methoxy-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)ccc2[nH]1)C[C@H]3CCl
InChIInChI=1S/C23H20ClN3O5/c1-31-13-3-4-15-11(5-13)6-16(25-15)22(29)27-10-12(9-24)20-14-7-17(23(30)32-2)26-21(14)19(28)8-18(20)27/h3-8,12,25-26,28H,9-10H2,1-2H3/t12-/m1/s1
InChIKeyGQUSKGYHZNXWGQ-GFCCVEGCSA-N
MW453.88 g/mol
LogP4.13
Rot. Bonds4

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

methyl (8S)-8-(chloromethyl)-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (PubChem CID 46887698) has the molecular formula C23H20ClN3O5 and a molecular weight of 453.88 g/mol. Its IUPAC name is methyl (8S)-8-(chloromethyl)-4-hydroxy-6-(5-methoxy-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-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
PubChem CID46887698
Molecular FormulaC23H20ClN3O5
Molecular Weight453.88 g/mol
Exact Mass453.11
IUPAC Namemethyl (8S)-8-(chloromethyl)-4-hydroxy-6-(5-methoxy-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)ccc2[nH]1)C[C@H]3CCl
InChIInChI=1S/C23H20ClN3O5/c1-31-13-3-4-15-11(5-13)6-16(25-15)22(29)27-10-12(9-24)20-14-7-17(23(30)32-2)26-21(14)19(28)8-18(20)27/h3-8,12,25-26,28H,9-10H2,1-2H3/t12-/m1/s1
InChIKeyGQUSKGYHZNXWGQ-GFCCVEGCSA-N
XLogP4.13
TPSA107.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.88
LogP ≤ 54.13
H-Bond Donors ≤ 53
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-methoxy-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-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (CID 46887698) is methyl (8S)-8-(chloromethyl)-4-hydroxy-6-(5-methoxy-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-methoxy-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-methoxy-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)ccc2[nH]1)C[C@H]3CCl.
What is the InChIKey of methyl (8S)-8-(chloromethyl)-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The InChIKey is GQUSKGYHZNXWGQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H20ClN3O5/c1-31-13-3-4-15-11(5-13)6-16(25-15)22(29)27-10-12(9-24)20-14-7-17(23(30)32-2)26-21(14)19(28)8-18(20)27/h3-8,12,25-26,28H,9-10H2,1-2H3/t12-/m1/s1.
What are the key properties of methyl (8S)-8-(chloromethyl)-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
methyl (8S)-8-(chloromethyl)-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate has a molecular weight of 453.88 g/mol, XLogP of 4.13, 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-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is sourced from PubChem (CID 46887698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).