methyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-sulfonate

C26H29ClN4O5S2 — CID 11455950

About methyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-sulfonate

methyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-sulfonate (PubChem CID 11455950) has the molecular formula C26H29ClN4O5S2 and a molecular weight of 577.13 g/mol. Its IUPAC name is methyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-sulfonate.

Molecular Properties

• Compound Name: methyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-sulfonate
• PubChem CID: 11455950
• Molecular Formula: C26H29ClN4O5S2
• Molecular Weight: 577.13 g/mol
• Exact Mass: 576.13
• IUPAC Name: methyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-sulfonate
• SMILES: COS(=O)(=O)c1ccc2c(c1)cc(C(=O)NC1CCN(C(C)C)CC1)n2Cc1cc(-c2ccc(Cl)s2)on1
• InChI: InChI=1S/C26H29ClN4O5S2/c1-16(2)30-10-8-18(9-11-30)28-26(32)22-13-17-12-20(38(33,34)35-3)4-5-21(17)31(22)15-19-14-23(36-29-19)24-6-7-25(27)37-24/h4-7,12-14,16,18H,8-11,15H2,1-3H3,(H,28,32)
• InChIKey: NCVOELUJKUFBJH-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 106.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.13
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-sulfonate?

The IUPAC name of methyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-sulfonate (CID 11455950) is methyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-sulfonate.

What is the SMILES notation for methyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-sulfonate?

The canonical SMILES for methyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-sulfonate is COS(=O)(=O)c1ccc2c(c1)cc(C(=O)NC1CCN(C(C)C)CC1)n2Cc1cc(-c2ccc(Cl)s2)on1.

What is the InChIKey of methyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-sulfonate?

The InChIKey is NCVOELUJKUFBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O5S2/c1-16(2)30-10-8-18(9-11-30)28-26(32)22-13-17-12-20(38(33,34)35-3)4-5-21(17)31(22)15-19-14-23(36-29-19)24-6-7-25(27)37-24/h4-7,12-14,16,18H,8-11,15H2,1-3H3,(H,28,32).

What are the key properties of methyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-sulfonate?

methyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-sulfonate has a molecular weight of 577.13 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-sulfonate is sourced from PubChem (CID 11455950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).