2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-ethenyl-N-(1-ethenylpiperidin-4-yl)-5-methyl-1H-pyrrole-3-carboxamide

C31H30Cl2N4O4S — CID 142189762

IUPAC2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-ethenyl-N-(1-ethenylpiperidin-4-yl)-5-methyl-1H-pyrrole-3-carboxamide
SMILESC=CN1CCC(N(C=C)C(=O)c2cc(C)[nH]c2/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)CC1
InChIInChI=1S/C31H30Cl2N4O4S/c1-4-36-13-11-20(12-14-36)37(5-2)31(39)24-15-19(3)34-29(24)17-23-22-16-21(9-10-28(22)35-30(23)38)42(40,41)18-25-26(32)7-6-8-27(25)33/h4-10,15-17,20,34H,1-2,11-14,18H2,3H3,(H,35,38)/b23-17-
InChIKeyLOYFUSFKTHPRFJ-QJOMJCCJSA-N
MW625.58 g/mol
LogP6.29
Rot. Bonds8

About 2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-ethenyl-N-(1-ethenylpiperidin-4-yl)-5-methyl-1H-pyrrole-3-carboxamide

2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-ethenyl-N-(1-ethenylpiperidin-4-yl)-5-methyl-1H-pyrrole-3-carboxamide (PubChem CID 142189762) has the molecular formula C31H30Cl2N4O4S and a molecular weight of 625.58 g/mol. Its IUPAC name is 2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-ethenyl-N-(1-ethenylpiperidin-4-yl)-5-methyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-ethenyl-N-(1-ethenylpiperidin-4-yl)-5-methyl-1H-pyrrole-3-carboxamide
PubChem CID142189762
Molecular FormulaC31H30Cl2N4O4S
Molecular Weight625.58 g/mol
Exact Mass624.14
IUPAC Name2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-ethenyl-N-(1-ethenylpiperidin-4-yl)-5-methyl-1H-pyrrole-3-carboxamide
SMILESC=CN1CCC(N(C=C)C(=O)c2cc(C)[nH]c2/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)CC1
InChIInChI=1S/C31H30Cl2N4O4S/c1-4-36-13-11-20(12-14-36)37(5-2)31(39)24-15-19(3)34-29(24)17-23-22-16-21(9-10-28(22)35-30(23)38)42(40,41)18-25-26(32)7-6-8-27(25)33/h4-10,15-17,20,34H,1-2,11-14,18H2,3H3,(H,35,38)/b23-17-
InChIKeyLOYFUSFKTHPRFJ-QJOMJCCJSA-N
XLogP6.29
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.58
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-ethenyl-N-(1-ethenylpiperidin-4-yl)-5-methyl-1H-pyrrole-3-carboxamide?
The IUPAC name of 2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-ethenyl-N-(1-ethenylpiperidin-4-yl)-5-methyl-1H-pyrrole-3-carboxamide (CID 142189762) is 2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-ethenyl-N-(1-ethenylpiperidin-4-yl)-5-methyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-ethenyl-N-(1-ethenylpiperidin-4-yl)-5-methyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-ethenyl-N-(1-ethenylpiperidin-4-yl)-5-methyl-1H-pyrrole-3-carboxamide is C=CN1CCC(N(C=C)C(=O)c2cc(C)[nH]c2/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)CC1.
What is the InChIKey of 2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-ethenyl-N-(1-ethenylpiperidin-4-yl)-5-methyl-1H-pyrrole-3-carboxamide?
The InChIKey is LOYFUSFKTHPRFJ-QJOMJCCJSA-N. The full InChI is InChI=1S/C31H30Cl2N4O4S/c1-4-36-13-11-20(12-14-36)37(5-2)31(39)24-15-19(3)34-29(24)17-23-22-16-21(9-10-28(22)35-30(23)38)42(40,41)18-25-26(32)7-6-8-27(25)33/h4-10,15-17,20,34H,1-2,11-14,18H2,3H3,(H,35,38)/b23-17-.
What are the key properties of 2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-ethenyl-N-(1-ethenylpiperidin-4-yl)-5-methyl-1H-pyrrole-3-carboxamide?
2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-ethenyl-N-(1-ethenylpiperidin-4-yl)-5-methyl-1H-pyrrole-3-carboxamide has a molecular weight of 625.58 g/mol, XLogP of 6.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-ethenyl-N-(1-ethenylpiperidin-4-yl)-5-methyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 142189762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).