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

C22H16ClN3O5 — CID 88894326

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

(8S)-8-(chloromethyl)-4-hydroxy-2-methyl-6-(5-nitroso-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbaldehyde (PubChem CID 88894326) has the molecular formula C22H16ClN3O5 and a molecular weight of 437.84 g/mol. Its IUPAC name is (8S)-8-(chloromethyl)-4-hydroxy-2-methyl-6-(5-nitroso-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbaldehyde.

Molecular Properties

• Compound Name: (8S)-8-(chloromethyl)-4-hydroxy-2-methyl-6-(5-nitroso-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbaldehyde
• PubChem CID: 88894326
• Molecular Formula: C22H16ClN3O5
• Molecular Weight: 437.84 g/mol
• Exact Mass: 437.08
• IUPAC Name: (8S)-8-(chloromethyl)-4-hydroxy-2-methyl-6-(5-nitroso-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbaldehyde
• SMILES: Cc1[nH]c2c(O)cc3c(c2c1C=O)[C@H](CCl)CN3C(=O)c1cc2cc(N=O)ccc2o1
• InChI: InChI=1S/C22H16ClN3O5/c1-10-14(9-27)20-19-12(7-23)8-26(15(19)6-16(28)21(20)24-10)22(29)18-5-11-4-13(25-30)2-3-17(11)31-18/h2-6,9,12,24,28H,7-8H2,1H3/t12-/m1/s1
• InChIKey: YPORRGZOGSILGW-GFCCVEGCSA-N
• XLogP: 5.12
• TPSA: 115.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.84
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S)-8-(chloromethyl)-4-hydroxy-2-methyl-6-(5-nitroso-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbaldehyde?

The IUPAC name of (8S)-8-(chloromethyl)-4-hydroxy-2-methyl-6-(5-nitroso-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbaldehyde (CID 88894326) is (8S)-8-(chloromethyl)-4-hydroxy-2-methyl-6-(5-nitroso-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbaldehyde.

What is the SMILES notation for (8S)-8-(chloromethyl)-4-hydroxy-2-methyl-6-(5-nitroso-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbaldehyde?

The canonical SMILES for (8S)-8-(chloromethyl)-4-hydroxy-2-methyl-6-(5-nitroso-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbaldehyde is Cc1[nH]c2c(O)cc3c(c2c1C=O)[C@H](CCl)CN3C(=O)c1cc2cc(N=O)ccc2o1.

What is the InChIKey of (8S)-8-(chloromethyl)-4-hydroxy-2-methyl-6-(5-nitroso-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbaldehyde?

The InChIKey is YPORRGZOGSILGW-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H16ClN3O5/c1-10-14(9-27)20-19-12(7-23)8-26(15(19)6-16(28)21(20)24-10)22(29)18-5-11-4-13(25-30)2-3-17(11)31-18/h2-6,9,12,24,28H,7-8H2,1H3/t12-/m1/s1.

What are the key properties of (8S)-8-(chloromethyl)-4-hydroxy-2-methyl-6-(5-nitroso-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbaldehyde?

(8S)-8-(chloromethyl)-4-hydroxy-2-methyl-6-(5-nitroso-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbaldehyde has a molecular weight of 437.84 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-8-(chloromethyl)-4-hydroxy-2-methyl-6-(5-nitroso-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbaldehyde is sourced from PubChem (CID 88894326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).