3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-sulfanylbenzo[e]indole-2-carboxamide

C26H19F2N3O2S — CID 89041218

IUPAC3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-sulfanylbenzo[e]indole-2-carboxamide
SMILESCOc1ncccc1-c1c(C(=O)NS)n(Cc2ccc(F)cc2F)c2ccc3ccccc3c12
InChIInChI=1S/C26H19F2N3O2S/c1-33-26-19(7-4-12-29-26)23-22-18-6-3-2-5-15(18)9-11-21(22)31(24(23)25(32)30-34)14-16-8-10-17(27)13-20(16)28/h2-13,34H,14H2,1H3,(H,30,32)
InChIKeyQTJCHFKTBHITGQ-UHFFFAOYSA-N
MW475.52 g/mol
LogP5.77
Rot. Bonds5

About 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-sulfanylbenzo[e]indole-2-carboxamide

3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-sulfanylbenzo[e]indole-2-carboxamide (PubChem CID 89041218) has the molecular formula C26H19F2N3O2S and a molecular weight of 475.52 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-sulfanylbenzo[e]indole-2-carboxamide.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-sulfanylbenzo[e]indole-2-carboxamide
PubChem CID89041218
Molecular FormulaC26H19F2N3O2S
Molecular Weight475.52 g/mol
Exact Mass475.12
IUPAC Name3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-sulfanylbenzo[e]indole-2-carboxamide
SMILESCOc1ncccc1-c1c(C(=O)NS)n(Cc2ccc(F)cc2F)c2ccc3ccccc3c12
InChIInChI=1S/C26H19F2N3O2S/c1-33-26-19(7-4-12-29-26)23-22-18-6-3-2-5-15(18)9-11-21(22)31(24(23)25(32)30-34)14-16-8-10-17(27)13-20(16)28/h2-13,34H,14H2,1H3,(H,30,32)
InChIKeyQTJCHFKTBHITGQ-UHFFFAOYSA-N
XLogP5.77
TPSA56.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.52
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-sulfanylbenzo[e]indole-2-carboxamide?
The IUPAC name of 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-sulfanylbenzo[e]indole-2-carboxamide (CID 89041218) is 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-sulfanylbenzo[e]indole-2-carboxamide.
What is the SMILES notation for 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-sulfanylbenzo[e]indole-2-carboxamide?
The canonical SMILES for 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-sulfanylbenzo[e]indole-2-carboxamide is COc1ncccc1-c1c(C(=O)NS)n(Cc2ccc(F)cc2F)c2ccc3ccccc3c12.
What is the InChIKey of 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-sulfanylbenzo[e]indole-2-carboxamide?
The InChIKey is QTJCHFKTBHITGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N3O2S/c1-33-26-19(7-4-12-29-26)23-22-18-6-3-2-5-15(18)9-11-21(22)31(24(23)25(32)30-34)14-16-8-10-17(27)13-20(16)28/h2-13,34H,14H2,1H3,(H,30,32).
What are the key properties of 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-sulfanylbenzo[e]indole-2-carboxamide?
3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-sulfanylbenzo[e]indole-2-carboxamide has a molecular weight of 475.52 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-sulfanylbenzo[e]indole-2-carboxamide is sourced from PubChem (CID 89041218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).