9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-2-pyridinyl)sulfanyl]-5-pyrrol-1-id-3-ylphenyl]methyl]carbamate

C32H23ClN3O3S- — CID 145301734

About 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-2-pyridinyl)sulfanyl]-5-pyrrol-1-id-3-ylphenyl]methyl]carbamate

9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-2-pyridinyl)sulfanyl]-5-pyrrol-1-id-3-ylphenyl]methyl]carbamate (PubChem CID 145301734) has the molecular formula C32H23ClN3O3S- and a molecular weight of 565.07 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-2-pyridinyl)sulfanyl]-5-pyrrol-1-id-3-ylphenyl]methyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-2-pyridinyl)sulfanyl]-5-pyrrol-1-id-3-ylphenyl]methyl]carbamate
• PubChem CID: 145301734
• Molecular Formula: C32H23ClN3O3S-
• Molecular Weight: 565.07 g/mol
• Exact Mass: 564.12
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-2-pyridinyl)sulfanyl]-5-pyrrol-1-id-3-ylphenyl]methyl]carbamate
• SMILES: O=Cc1cccnc1Sc1c(Cl)cc(-c2cc[n-]c2)cc1CNC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C32H23ClN3O3S/c33-29-15-22(20-11-13-34-16-20)14-23(30(29)40-31-21(18-37)6-5-12-35-31)17-36-32(38)39-19-28-26-9-3-1-7-24(26)25-8-2-4-10-27(25)28/h1-16,18,28H,17,19H2,(H,36,38)/q-1
• InChIKey: BCADCANAXIQEEQ-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 82.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.07
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-2-pyridinyl)sulfanyl]-5-pyrrol-1-id-3-ylphenyl]methyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-2-pyridinyl)sulfanyl]-5-pyrrol-1-id-3-ylphenyl]methyl]carbamate (CID 145301734) is 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-2-pyridinyl)sulfanyl]-5-pyrrol-1-id-3-ylphenyl]methyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-2-pyridinyl)sulfanyl]-5-pyrrol-1-id-3-ylphenyl]methyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-2-pyridinyl)sulfanyl]-5-pyrrol-1-id-3-ylphenyl]methyl]carbamate is O=Cc1cccnc1Sc1c(Cl)cc(-c2cc[n-]c2)cc1CNC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-2-pyridinyl)sulfanyl]-5-pyrrol-1-id-3-ylphenyl]methyl]carbamate?

The InChIKey is BCADCANAXIQEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23ClN3O3S/c33-29-15-22(20-11-13-34-16-20)14-23(30(29)40-31-21(18-37)6-5-12-35-31)17-36-32(38)39-19-28-26-9-3-1-7-24(26)25-8-2-4-10-27(25)28/h1-16,18,28H,17,19H2,(H,36,38)/q-1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-2-pyridinyl)sulfanyl]-5-pyrrol-1-id-3-ylphenyl]methyl]carbamate?

9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-2-pyridinyl)sulfanyl]-5-pyrrol-1-id-3-ylphenyl]methyl]carbamate has a molecular weight of 565.07 g/mol, XLogP of 7.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-2-pyridinyl)sulfanyl]-5-pyrrol-1-id-3-ylphenyl]methyl]carbamate is sourced from PubChem (CID 145301734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).