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

C24H20ClN3O5 — CID 46887628

IUPACmethyl (8S)-6-(5-acetyl-1H-indole-2-carbonyl)-8-(chloromethyl)-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(C(C)=O)ccc2[nH]1)C[C@H]3CCl
InChIInChI=1S/C24H20ClN3O5/c1-11(29)12-3-4-16-13(5-12)6-17(26-16)23(31)28-10-14(9-25)21-15-7-18(24(32)33-2)27-22(15)20(30)8-19(21)28/h3-8,14,26-27,30H,9-10H2,1-2H3/t14-/m1/s1
InChIKeyGQBVTNLFCKWJPH-CQSZACIVSA-N
MW465.89 g/mol
LogP4.33
Rot. Bonds4

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

methyl (8S)-6-(5-acetyl-1H-indole-2-carbonyl)-8-(chloromethyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (PubChem CID 46887628) has the molecular formula C24H20ClN3O5 and a molecular weight of 465.89 g/mol. Its IUPAC name is methyl (8S)-6-(5-acetyl-1H-indole-2-carbonyl)-8-(chloromethyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl (8S)-6-(5-acetyl-1H-indole-2-carbonyl)-8-(chloromethyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
PubChem CID46887628
Molecular FormulaC24H20ClN3O5
Molecular Weight465.89 g/mol
Exact Mass465.11
IUPAC Namemethyl (8S)-6-(5-acetyl-1H-indole-2-carbonyl)-8-(chloromethyl)-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(C(C)=O)ccc2[nH]1)C[C@H]3CCl
InChIInChI=1S/C24H20ClN3O5/c1-11(29)12-3-4-16-13(5-12)6-17(26-16)23(31)28-10-14(9-25)21-15-7-18(24(32)33-2)27-22(15)20(30)8-19(21)28/h3-8,14,26-27,30H,9-10H2,1-2H3/t14-/m1/s1
InChIKeyGQBVTNLFCKWJPH-CQSZACIVSA-N
XLogP4.33
TPSA115.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.89
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (8S)-6-(5-acetyl-1H-indole-2-carbonyl)-8-(chloromethyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The IUPAC name of methyl (8S)-6-(5-acetyl-1H-indole-2-carbonyl)-8-(chloromethyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (CID 46887628) is methyl (8S)-6-(5-acetyl-1H-indole-2-carbonyl)-8-(chloromethyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.
What is the SMILES notation for methyl (8S)-6-(5-acetyl-1H-indole-2-carbonyl)-8-(chloromethyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The canonical SMILES for methyl (8S)-6-(5-acetyl-1H-indole-2-carbonyl)-8-(chloromethyl)-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(C(C)=O)ccc2[nH]1)C[C@H]3CCl.
What is the InChIKey of methyl (8S)-6-(5-acetyl-1H-indole-2-carbonyl)-8-(chloromethyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The InChIKey is GQBVTNLFCKWJPH-CQSZACIVSA-N. The full InChI is InChI=1S/C24H20ClN3O5/c1-11(29)12-3-4-16-13(5-12)6-17(26-16)23(31)28-10-14(9-25)21-15-7-18(24(32)33-2)27-22(15)20(30)8-19(21)28/h3-8,14,26-27,30H,9-10H2,1-2H3/t14-/m1/s1.
What are the key properties of methyl (8S)-6-(5-acetyl-1H-indole-2-carbonyl)-8-(chloromethyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
methyl (8S)-6-(5-acetyl-1H-indole-2-carbonyl)-8-(chloromethyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate has a molecular weight of 465.89 g/mol, XLogP of 4.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S)-6-(5-acetyl-1H-indole-2-carbonyl)-8-(chloromethyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is sourced from PubChem (CID 46887628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).