methyl 3-[1-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]prop-2-enoate

C26H29N5O5S — CID 76807879

About methyl 3-[1-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]prop-2-enoate

methyl 3-[1-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]prop-2-enoate (PubChem CID 76807879) has the molecular formula C26H29N5O5S and a molecular weight of 523.62 g/mol. Its IUPAC name is methyl 3-[1-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl 3-[1-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]prop-2-enoate
• PubChem CID: 76807879
• Molecular Formula: C26H29N5O5S
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.19
• IUPAC Name: methyl 3-[1-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]prop-2-enoate
• SMILES: COC(=O)C=CC1CCCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cccc3[nH]ccc23)C1
• InChI: InChI=1S/C26H29N5O5S/c1-36-25(32)10-9-19-5-3-15-31(18-19)26(33)23(12-16-30-14-4-6-20(30)17-27)29-37(34,35)24-8-2-7-22-21(24)11-13-28-22/h2,4,6-11,13-14,19,23,28-29H,3,5,12,15-16,18H2,1H3
• InChIKey: RVULASWTBXJQLS-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 137.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]prop-2-enoate?

The IUPAC name of methyl 3-[1-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]prop-2-enoate (CID 76807879) is methyl 3-[1-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]prop-2-enoate.

What is the SMILES notation for methyl 3-[1-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]prop-2-enoate?

The canonical SMILES for methyl 3-[1-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]prop-2-enoate is COC(=O)C=CC1CCCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cccc3[nH]ccc23)C1.

What is the InChIKey of methyl 3-[1-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]prop-2-enoate?

The InChIKey is RVULASWTBXJQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5S/c1-36-25(32)10-9-19-5-3-15-31(18-19)26(33)23(12-16-30-14-4-6-20(30)17-27)29-37(34,35)24-8-2-7-22-21(24)11-13-28-22/h2,4,6-11,13-14,19,23,28-29H,3,5,12,15-16,18H2,1H3.

What are the key properties of methyl 3-[1-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]prop-2-enoate?

methyl 3-[1-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]prop-2-enoate has a molecular weight of 523.62 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[1-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]prop-2-enoate is sourced from PubChem (CID 76807879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).