N-[(3S)-4-(dimethylamino)-3-hydroxy-4-oxobutyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

About N-[(3S)-4-(dimethylamino)-3-hydroxy-4-oxobutyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

N-[(3S)-4-(dimethylamino)-3-hydroxy-4-oxobutyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 11992468) has the molecular formula C22H25FN4O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is N-[(3S)-4-(dimethylamino)-3-hydroxy-4-oxobutyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name	N-[(3S)-4-(dimethylamino)-3-hydroxy-4-oxobutyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
PubChem CID	11992468
Molecular Formula	C22H25FN4O4
Molecular Weight	428.46 g/mol
Exact Mass	428.19
IUPAC Name	N-[(3S)-4-(dimethylamino)-3-hydroxy-4-oxobutyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILES	Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC[C@H](O)C(=O)N(C)C
InChI	InChI=1S/C22H25FN4O4/c1-11-17(10-15-14-9-13(23)5-6-16(14)26-20(15)29)25-12(2)19(11)21(30)24-8-7-18(28)22(31)27(3)4/h5-6,9-10,18,25,28H,7-8H2,1-4H3,(H,24,30)(H,26,29)/b15-10-/t18-/m0/s1
InChIKey	CNGHXBFHNZGFDY-BXBOZWQASA-N
XLogP	1.83
TPSA	114.53 Å²
H-Bond Donors	4
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.46
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-(dimethylamino)-3-hydroxy-4-oxobutyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The IUPAC name of N-[(3S)-4-(dimethylamino)-3-hydroxy-4-oxobutyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 11992468) is N-[(3S)-4-(dimethylamino)-3-hydroxy-4-oxobutyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

What is the SMILES notation for N-[(3S)-4-(dimethylamino)-3-hydroxy-4-oxobutyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The canonical SMILES for N-[(3S)-4-(dimethylamino)-3-hydroxy-4-oxobutyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC[C@H](O)C(=O)N(C)C.

What is the InChIKey of N-[(3S)-4-(dimethylamino)-3-hydroxy-4-oxobutyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The InChIKey is CNGHXBFHNZGFDY-BXBOZWQASA-N. The full InChI is InChI=1S/C22H25FN4O4/c1-11-17(10-15-14-9-13(23)5-6-16(14)26-20(15)29)25-12(2)19(11)21(30)24-8-7-18(28)22(31)27(3)4/h5-6,9-10,18,25,28H,7-8H2,1-4H3,(H,24,30)(H,26,29)/b15-10-/t18-/m0/s1.

What are the key properties of N-[(3S)-4-(dimethylamino)-3-hydroxy-4-oxobutyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

N-[(3S)-4-(dimethylamino)-3-hydroxy-4-oxobutyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 428.46 g/mol, XLogP of 1.83, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-4-(dimethylamino)-3-hydroxy-4-oxobutyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 11992468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).