2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-5-methyl-1H-pyrrole-3-carboxamide

About 2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-5-methyl-1H-pyrrole-3-carboxamide

2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-5-methyl-1H-pyrrole-3-carboxamide (PubChem CID 72509264) has the molecular formula C28H30Cl2N4O4S and a molecular weight of 589.55 g/mol. Its IUPAC name is 2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-5-methyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name	2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-5-methyl-1H-pyrrole-3-carboxamide
PubChem CID	72509264
Molecular Formula	C28H30Cl2N4O4S
Molecular Weight	589.55 g/mol
Exact Mass	588.14
IUPAC Name	2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-5-methyl-1H-pyrrole-3-carboxamide
SMILES	CCN(CC)CCNC(=O)c1cc(C)[nH]c1C=C1C(=O)Nc2ccc(S(=O)(=O)Cc3c(Cl)cccc3Cl)cc21
InChI	InChI=1S/C28H30Cl2N4O4S/c1-4-34(5-2)12-11-31-27(35)21-13-17(3)32-26(21)15-20-19-14-18(9-10-25(19)33-28(20)36)39(37,38)16-22-23(29)7-6-8-24(22)30/h6-10,13-15,32H,4-5,11-12,16H2,1-3H3,(H,31,35)(H,33,36)
InChIKey	ICDDNSKSOSFLGV-UHFFFAOYSA-N
XLogP	5.17
TPSA	111.37 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.55
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-5-methyl-1H-pyrrole-3-carboxamide?

The IUPAC name of 2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-5-methyl-1H-pyrrole-3-carboxamide (CID 72509264) is 2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-5-methyl-1H-pyrrole-3-carboxamide.

What is the SMILES notation for 2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-5-methyl-1H-pyrrole-3-carboxamide?

The canonical SMILES for 2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-5-methyl-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1cc(C)[nH]c1C=C1C(=O)Nc2ccc(S(=O)(=O)Cc3c(Cl)cccc3Cl)cc21.

What is the InChIKey of 2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-5-methyl-1H-pyrrole-3-carboxamide?

The InChIKey is ICDDNSKSOSFLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N4O4S/c1-4-34(5-2)12-11-31-27(35)21-13-17(3)32-26(21)15-20-19-14-18(9-10-25(19)33-28(20)36)39(37,38)16-22-23(29)7-6-8-24(22)30/h6-10,13-15,32H,4-5,11-12,16H2,1-3H3,(H,31,35)(H,33,36).

What are the key properties of 2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-5-methyl-1H-pyrrole-3-carboxamide?

2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-5-methyl-1H-pyrrole-3-carboxamide has a molecular weight of 589.55 g/mol, XLogP of 5.17, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-5-methyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 72509264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).