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

C26H29N5O5S — CID 76807879

IUPACmethyl 3-[1-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]prop-2-enoate
SMILESCOC(=O)C=CC1CCCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cccc3[nH]ccc23)C1
InChIInChI=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
InChIKeyRVULASWTBXJQLS-UHFFFAOYSA-N
MW523.62 g/mol
LogP2.55
Rot. Bonds9

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 Namemethyl 3-[1-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]prop-2-enoate
PubChem CID76807879
Molecular FormulaC26H29N5O5S
Molecular Weight523.62 g/mol
Exact Mass523.19
IUPAC Namemethyl 3-[1-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]prop-2-enoate
SMILESCOC(=O)C=CC1CCCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cccc3[nH]ccc23)C1
InChIInChI=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
InChIKeyRVULASWTBXJQLS-UHFFFAOYSA-N
XLogP2.55
TPSA137.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.62
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).