5-[[1-[3-(dimethylamino)propyl]-5-fluoro-2-oxoindol-3-ylidene]methyl]-N-ethyl-2,4-dimethyl-1H-pyrrole-3-carboxamide

C₂₃H₂₉FN₄O₂ — CID 77141421

About 5-[[1-[3-(dimethylamino)propyl]-5-fluoro-2-oxoindol-3-ylidene]methyl]-N-ethyl-2,4-dimethyl-1H-pyrrole-3-carboxamide

5-[[1-[3-(dimethylamino)propyl]-5-fluoro-2-oxoindol-3-ylidene]methyl]-N-ethyl-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 77141421) has the molecular formula C₂₃H₂₉FN₄O₂ and a molecular weight of 412.51 g/mol. Its IUPAC name is 5-[[1-[3-(dimethylamino)propyl]-5-fluoro-2-oxoindol-3-ylidene]methyl]-N-ethyl-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[1-[3-(dimethylamino)propyl]-5-fluoro-2-oxoindol-3-ylidene]methyl]-N-ethyl-2,4-dimethyl-1H-pyrrole-3-carboxamide
• PubChem CID: 77141421
• Molecular Formula: C₂₃H₂₉FN₄O₂
• Molecular Weight: 412.51 g/mol
• Exact Mass: 412.23
• IUPAC Name: 5-[[1-[3-(dimethylamino)propyl]-5-fluoro-2-oxoindol-3-ylidene]methyl]-N-ethyl-2,4-dimethyl-1H-pyrrole-3-carboxamide
• SMILES: CCNC(=O)c1c(C)[nH]c(C=C2C(=O)N(CCCN(C)C)c3ccc(F)cc32)c1C
• InChI: InChI=1S/C23H29FN4O2/c1-6-25-22(29)21-14(2)19(26-15(21)3)13-18-17-12-16(24)8-9-20(17)28(23(18)30)11-7-10-27(4)5/h8-9,12-13,26H,6-7,10-11H2,1-5H3,(H,25,29)
• InChIKey: WVSCZSADLMIFCM-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 68.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.51
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[3-(dimethylamino)propyl]-5-fluoro-2-oxoindol-3-ylidene]methyl]-N-ethyl-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-[[1-[3-(dimethylamino)propyl]-5-fluoro-2-oxoindol-3-ylidene]methyl]-N-ethyl-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 77141421) is 5-[[1-[3-(dimethylamino)propyl]-5-fluoro-2-oxoindol-3-ylidene]methyl]-N-ethyl-2,4-dimethyl-1H-pyrrole-3-carboxamide.

What is the SMILES notation for 5-[[1-[3-(dimethylamino)propyl]-5-fluoro-2-oxoindol-3-ylidene]methyl]-N-ethyl-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The canonical SMILES for 5-[[1-[3-(dimethylamino)propyl]-5-fluoro-2-oxoindol-3-ylidene]methyl]-N-ethyl-2,4-dimethyl-1H-pyrrole-3-carboxamide is CCNC(=O)c1c(C)[nH]c(C=C2C(=O)N(CCCN(C)C)c3ccc(F)cc32)c1C.

What is the InChIKey of 5-[[1-[3-(dimethylamino)propyl]-5-fluoro-2-oxoindol-3-ylidene]methyl]-N-ethyl-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The InChIKey is WVSCZSADLMIFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2/c1-6-25-22(29)21-14(2)19(26-15(21)3)13-18-17-12-16(24)8-9-20(17)28(23(18)30)11-7-10-27(4)5/h8-9,12-13,26H,6-7,10-11H2,1-5H3,(H,25,29).

What are the key properties of 5-[[1-[3-(dimethylamino)propyl]-5-fluoro-2-oxoindol-3-ylidene]methyl]-N-ethyl-2,4-dimethyl-1H-pyrrole-3-carboxamide?

5-[[1-[3-(dimethylamino)propyl]-5-fluoro-2-oxoindol-3-ylidene]methyl]-N-ethyl-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 412.51 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[3-(dimethylamino)propyl]-5-fluoro-2-oxoindol-3-ylidene]methyl]-N-ethyl-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 77141421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 77141421 — identifiers, structure, computed properties (public domain)

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