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

C28H31FN4O3 — CID 25122434

IUPACN-[2-(diethylamino)ethyl]-4-(4-fluorophenyl)-5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(OC)cc32)c1-c1ccc(F)cc1
InChIInChI=1S/C28H31FN4O3/c1-5-33(6-2)14-13-30-28(35)25-17(3)31-24(26(25)18-7-9-19(29)10-8-18)16-22-21-15-20(36-4)11-12-23(21)32-27(22)34/h7-12,15-16,31H,5-6,13-14H2,1-4H3,(H,30,35)(H,32,34)/b22-16-
InChIKeyBPDPFSINFBUOIW-JWGURIENSA-N
MW490.58 g/mol
LogP4.70
Rot. Bonds9

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

N-[2-(diethylamino)ethyl]-4-(4-fluorophenyl)-5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carboxamide (PubChem CID 25122434) has the molecular formula C28H31FN4O3 and a molecular weight of 490.58 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-(4-fluorophenyl)-5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-4-(4-fluorophenyl)-5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carboxamide
PubChem CID25122434
Molecular FormulaC28H31FN4O3
Molecular Weight490.58 g/mol
Exact Mass490.24
IUPAC NameN-[2-(diethylamino)ethyl]-4-(4-fluorophenyl)-5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(OC)cc32)c1-c1ccc(F)cc1
InChIInChI=1S/C28H31FN4O3/c1-5-33(6-2)14-13-30-28(35)25-17(3)31-24(26(25)18-7-9-19(29)10-8-18)16-22-21-15-20(36-4)11-12-23(21)32-27(22)34/h7-12,15-16,31H,5-6,13-14H2,1-4H3,(H,30,35)(H,32,34)/b22-16-
InChIKeyBPDPFSINFBUOIW-JWGURIENSA-N
XLogP4.70
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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]-4-(4-fluorophenyl)-5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-4-(4-fluorophenyl)-5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carboxamide (CID 25122434) is N-[2-(diethylamino)ethyl]-4-(4-fluorophenyl)-5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-4-(4-fluorophenyl)-5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-4-(4-fluorophenyl)-5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(OC)cc32)c1-c1ccc(F)cc1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-4-(4-fluorophenyl)-5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carboxamide?
The InChIKey is BPDPFSINFBUOIW-JWGURIENSA-N. The full InChI is InChI=1S/C28H31FN4O3/c1-5-33(6-2)14-13-30-28(35)25-17(3)31-24(26(25)18-7-9-19(29)10-8-18)16-22-21-15-20(36-4)11-12-23(21)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]-4-(4-fluorophenyl)-5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carboxamide?
N-[2-(diethylamino)ethyl]-4-(4-fluorophenyl)-5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carboxamide has a molecular weight of 490.58 g/mol, XLogP of 4.70, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-4-(4-fluorophenyl)-5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 25122434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).