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

C28H31FN4O2 — CID 24941340

IUPACN-[2-(diethylamino)ethyl]-5-[[4-(2-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3cccc(-c4ccccc4F)c32)c1C
InChIInChI=1S/C28H31FN4O2/c1-5-33(6-2)15-14-30-28(35)25-17(3)24(31-18(25)4)16-21-26-20(19-10-7-8-12-22(19)29)11-9-13-23(26)32-27(21)34/h7-13,16,31H,5-6,14-15H2,1-4H3,(H,30,35)(H,32,34)
InChIKeyAUBTYVBSUQIKOG-UHFFFAOYSA-N
MW474.58 g/mol
LogP5.00
Rot. Bonds8

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

N-[2-(diethylamino)ethyl]-5-[[4-(2-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 24941340) has the molecular formula C28H31FN4O2 and a molecular weight of 474.58 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-5-[[4-(2-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-5-[[4-(2-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
PubChem CID24941340
Molecular FormulaC28H31FN4O2
Molecular Weight474.58 g/mol
Exact Mass474.24
IUPAC NameN-[2-(diethylamino)ethyl]-5-[[4-(2-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3cccc(-c4ccccc4F)c32)c1C
InChIInChI=1S/C28H31FN4O2/c1-5-33(6-2)15-14-30-28(35)25-17(3)24(31-18(25)4)16-21-26-20(19-10-7-8-12-22(19)29)11-9-13-23(26)32-27(21)34/h7-13,16,31H,5-6,14-15H2,1-4H3,(H,30,35)(H,32,34)
InChIKeyAUBTYVBSUQIKOG-UHFFFAOYSA-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-[[4-(2-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-5-[[4-(2-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 24941340) is N-[2-(diethylamino)ethyl]-5-[[4-(2-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-[[4-(2-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-5-[[4-(2-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=C2C(=O)Nc3cccc(-c4ccccc4F)c32)c1C.
What is the InChIKey of N-[2-(diethylamino)ethyl]-5-[[4-(2-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The InChIKey is AUBTYVBSUQIKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O2/c1-5-33(6-2)15-14-30-28(35)25-17(3)24(31-18(25)4)16-21-26-20(19-10-7-8-12-22(19)29)11-9-13-23(26)32-27(21)34/h7-13,16,31H,5-6,14-15H2,1-4H3,(H,30,35)(H,32,34).
What are the key properties of N-[2-(diethylamino)ethyl]-5-[[4-(2-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
N-[2-(diethylamino)ethyl]-5-[[4-(2-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-[[4-(2-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 24941340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).