7-[5-[[(2S)-1-ethanimidoylpyrrolidin-2-yl]methoxy]-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide

C28H33N5O3S — CID 139880534

About 7-[5-[[(2S)-1-ethanimidoylpyrrolidin-2-yl]methoxy]-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide

7-[5-[[(2S)-1-ethanimidoylpyrrolidin-2-yl]methoxy]-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide (PubChem CID 139880534) has the molecular formula C28H33N5O3S and a molecular weight of 519.67 g/mol. Its IUPAC name is 7-[5-[[(2S)-1-ethanimidoylpyrrolidin-2-yl]methoxy]-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide.

Molecular Properties

• Compound Name: 7-[5-[[(2S)-1-ethanimidoylpyrrolidin-2-yl]methoxy]-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide
• PubChem CID: 139880534
• Molecular Formula: C28H33N5O3S
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.23
• IUPAC Name: 7-[5-[[(2S)-1-ethanimidoylpyrrolidin-2-yl]methoxy]-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide
• SMILES: [H]/N=C(\N)c1ccc2ccc(C3Cc4cc(OC[C@@H]5CCCN5/C(C)=N/[H])ccc4N3S(=O)(=O)CC)cc2c1
• InChI: InChI=1S/C28H33N5O3S/c1-3-37(34,35)33-26-11-10-25(36-17-24-5-4-12-32(24)18(2)29)15-23(26)16-27(33)20-8-6-19-7-9-21(28(30)31)14-22(19)13-20/h6-11,13-15,24,27,29H,3-5,12,16-17H2,1-2H3,(H3,30,31)/b29-18+/t24-,27?/m0/s1
• InChIKey: UDBVMSRJZZLAPV-XBKFQMGISA-N
• XLogP: 4.42
• TPSA: 123.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[5-[[(2S)-1-ethanimidoylpyrrolidin-2-yl]methoxy]-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide?

The IUPAC name of 7-[5-[[(2S)-1-ethanimidoylpyrrolidin-2-yl]methoxy]-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide (CID 139880534) is 7-[5-[[(2S)-1-ethanimidoylpyrrolidin-2-yl]methoxy]-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide.

What is the SMILES notation for 7-[5-[[(2S)-1-ethanimidoylpyrrolidin-2-yl]methoxy]-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide?

The canonical SMILES for 7-[5-[[(2S)-1-ethanimidoylpyrrolidin-2-yl]methoxy]-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide is [H]/N=C(\N)c1ccc2ccc(C3Cc4cc(OC[C@@H]5CCCN5/C(C)=N/[H])ccc4N3S(=O)(=O)CC)cc2c1.

What is the InChIKey of 7-[5-[[(2S)-1-ethanimidoylpyrrolidin-2-yl]methoxy]-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide?

The InChIKey is UDBVMSRJZZLAPV-XBKFQMGISA-N. The full InChI is InChI=1S/C28H33N5O3S/c1-3-37(34,35)33-26-11-10-25(36-17-24-5-4-12-32(24)18(2)29)15-23(26)16-27(33)20-8-6-19-7-9-21(28(30)31)14-22(19)13-20/h6-11,13-15,24,27,29H,3-5,12,16-17H2,1-2H3,(H3,30,31)/b29-18+/t24-,27?/m0/s1.

What are the key properties of 7-[5-[[(2S)-1-ethanimidoylpyrrolidin-2-yl]methoxy]-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide?

7-[5-[[(2S)-1-ethanimidoylpyrrolidin-2-yl]methoxy]-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide has a molecular weight of 519.67 g/mol, XLogP of 4.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[[(2S)-1-ethanimidoylpyrrolidin-2-yl]methoxy]-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide is sourced from PubChem (CID 139880534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).