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

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

N-[(3S)-4-(dimethylamino)-3-methoxy-4-oxobutyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 91458285) has the molecular formula C23H27FN4O4 and a molecular weight of 442.49 g/mol. Its IUPAC name is N-[(3S)-4-(dimethylamino)-3-methoxy-4-oxobutyl]-5-[(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-methoxy-4-oxobutyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
PubChem CID	91458285
Molecular Formula	C23H27FN4O4
Molecular Weight	442.49 g/mol
Exact Mass	442.20
IUPAC Name	N-[(3S)-4-(dimethylamino)-3-methoxy-4-oxobutyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILES	CO[C@@H](CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C)C(=O)N(C)C
InChI	InChI=1S/C23H27FN4O4/c1-12-18(11-16-15-10-14(24)6-7-17(15)27-21(16)29)26-13(2)20(12)22(30)25-9-8-19(32-5)23(31)28(3)4/h6-7,10-11,19,26H,8-9H2,1-5H3,(H,25,30)(H,27,29)/t19-/m0/s1
InChIKey	IJDCPFZVPOXIBO-IBGZPJMESA-N
XLogP	2.49
TPSA	103.53 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.49
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
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-methoxy-4-oxobutyl]-5-[(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-methoxy-4-oxobutyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 91458285) is N-[(3S)-4-(dimethylamino)-3-methoxy-4-oxobutyl]-5-[(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-methoxy-4-oxobutyl]-5-[(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-methoxy-4-oxobutyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is CO[C@@H](CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C)C(=O)N(C)C.

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

The InChIKey is IJDCPFZVPOXIBO-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27FN4O4/c1-12-18(11-16-15-10-14(24)6-7-17(15)27-21(16)29)26-13(2)20(12)22(30)25-9-8-19(32-5)23(31)28(3)4/h6-7,10-11,19,26H,8-9H2,1-5H3,(H,25,30)(H,27,29)/t19-/m0/s1.

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

N-[(3S)-4-(dimethylamino)-3-methoxy-4-oxobutyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 442.49 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-4-(dimethylamino)-3-methoxy-4-oxobutyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 91458285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).