4-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carboxamide

About 4-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carboxamide

4-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carboxamide (PubChem CID 69242679) has the molecular formula C27H28ClFN4O2 and a molecular weight of 495.00 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name	4-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carboxamide
PubChem CID	69242679
Molecular Formula	C27H28ClFN4O2
Molecular Weight	495.00 g/mol
Exact Mass	494.19
IUPAC Name	4-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carboxamide
SMILES	CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1-c1ccc(Cl)cc1
InChI	InChI=1S/C27H28ClFN4O2/c1-4-33(5-2)13-12-30-27(35)24-16(3)31-23(25(24)17-6-8-18(28)9-7-17)15-21-20-14-19(29)10-11-22(20)32-26(21)34/h6-11,14-15,31H,4-5,12-13H2,1-3H3,(H,30,35)(H,32,34)
InChIKey	ZWNLUWHIUOIYNS-UHFFFAOYSA-N
XLogP	5.35
TPSA	77.23 Å²
H-Bond Donors	3
H-Bond Acceptors	3
Rotatable Bonds	8
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.00
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carboxamide?

The IUPAC name of 4-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carboxamide (CID 69242679) is 4-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carboxamide.

What is the SMILES notation for 4-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carboxamide?

The canonical SMILES for 4-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1-c1ccc(Cl)cc1.

What is the InChIKey of 4-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carboxamide?

The InChIKey is ZWNLUWHIUOIYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN4O2/c1-4-33(5-2)13-12-30-27(35)24-16(3)31-23(25(24)17-6-8-18(28)9-7-17)15-21-20-14-19(29)10-11-22(20)32-26(21)34/h6-11,14-15,31H,4-5,12-13H2,1-3H3,(H,30,35)(H,32,34).

What are the key properties of 4-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carboxamide?

4-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carboxamide has a molecular weight of 495.00 g/mol, XLogP of 5.35, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 69242679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).