N-[2-(diethylamino)ethyl]-5-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

C28H31FN4O2 — CID 10116348

IUPACN-[2-(diethylamino)ethyl]-5-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cccc(-c4cccc(F)c4)c32)c1C
InChIInChI=1S/C28H31FN4O2/c1-5-33(6-2)14-13-30-28(35)25-17(3)24(31-18(25)4)16-22-26-21(19-9-7-10-20(29)15-19)11-8-12-23(26)32-27(22)34/h7-12,15-16,31H,5-6,13-14H2,1-4H3,(H,30,35)(H,32,34)/b22-16-
InChIKeyXNCPPDPYMCKGCU-JWGURIENSA-N
MW474.58 g/mol
LogP5.00
Rot. Bonds8

About N-[2-(diethylamino)ethyl]-5-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

N-[2-(diethylamino)ethyl]-5-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 10116348) has the molecular formula C28H31FN4O2 and a molecular weight of 474.58 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-5-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-5-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
PubChem CID10116348
Molecular FormulaC28H31FN4O2
Molecular Weight474.58 g/mol
Exact Mass474.24
IUPAC NameN-[2-(diethylamino)ethyl]-5-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cccc(-c4cccc(F)c4)c32)c1C
InChIInChI=1S/C28H31FN4O2/c1-5-33(6-2)14-13-30-28(35)25-17(3)24(31-18(25)4)16-22-26-21(19-9-7-10-20(29)15-19)11-8-12-23(26)32-27(22)34/h7-12,15-16,31H,5-6,13-14H2,1-4H3,(H,30,35)(H,32,34)/b22-16-
InChIKeyXNCPPDPYMCKGCU-JWGURIENSA-N
XLogP5.00
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 N-[2-(diethylamino)ethyl]-5-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-5-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 10116348) is N-[2-(diethylamino)ethyl]-5-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-5-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-5-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cccc(-c4cccc(F)c4)c32)c1C.
What is the InChIKey of N-[2-(diethylamino)ethyl]-5-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The InChIKey is XNCPPDPYMCKGCU-JWGURIENSA-N. The full InChI is InChI=1S/C28H31FN4O2/c1-5-33(6-2)14-13-30-28(35)25-17(3)24(31-18(25)4)16-22-26-21(19-9-7-10-20(29)15-19)11-8-12-23(26)32-27(22)34/h7-12,15-16,31H,5-6,13-14H2,1-4H3,(H,30,35)(H,32,34)/b22-16-.
What are the key properties of N-[2-(diethylamino)ethyl]-5-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
N-[2-(diethylamino)ethyl]-5-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 474.58 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-5-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 10116348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).