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

C27H30N4O3 — CID 69202042

IUPACN-[2-(diethylamino)ethyl]-5-[(5-hydroxy-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(O)cc32)c1-c1ccccc1
InChIInChI=1S/C27H30N4O3/c1-4-31(5-2)14-13-28-27(34)24-17(3)29-23(25(24)18-9-7-6-8-10-18)16-21-20-15-19(32)11-12-22(20)30-26(21)33/h6-12,15-16,29,32H,4-5,13-14H2,1-3H3,(H,28,34)(H,30,33)
InChIKeyQETOKMGNSDEENY-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.26
Rot. Bonds8

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

N-[2-(diethylamino)ethyl]-5-[(5-hydroxy-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxamide (PubChem CID 69202042) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-5-[(5-hydroxy-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-5-[(5-hydroxy-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxamide
PubChem CID69202042
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC NameN-[2-(diethylamino)ethyl]-5-[(5-hydroxy-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(O)cc32)c1-c1ccccc1
InChIInChI=1S/C27H30N4O3/c1-4-31(5-2)14-13-28-27(34)24-17(3)29-23(25(24)18-9-7-6-8-10-18)16-21-20-15-19(32)11-12-22(20)30-26(21)33/h6-12,15-16,29,32H,4-5,13-14H2,1-3H3,(H,28,34)(H,30,33)
InChIKeyQETOKMGNSDEENY-UHFFFAOYSA-N
XLogP4.26
TPSA97.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(diethylamino)ethyl]-4-(3-hydroxyphenyl)-2-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
CID 69174108
4-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carboxamide
CID 69242679
N-[2-(diethylamino)ethyl]-4-(3-ethoxyphenyl)-2-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
CID 69205009
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
5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 67282170
3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid
CID 123885936
N-[2-(diethylamino)ethyl]-4-(2-methoxyphenyl)-2-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
CID 25120312
N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;ethane
CID 143583029
N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2-hydroxybenzoic acid
CID 67511624
N-[2-(diethylamino)ethyl]-2-methyl-4-(2-nitrophenyl)-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
CID 69174982
5-[(Z)-(5-tert-butyl-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 126706116
2-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-4-phenyl-N-[2-(propan-2-ylamino)ethyl]-1H-pyrrole-3-carboxamide
CID 25118907

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-5-[(5-hydroxy-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-5-[(5-hydroxy-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxamide (CID 69202042) is N-[2-(diethylamino)ethyl]-5-[(5-hydroxy-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-5-[(5-hydroxy-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-5-[(5-hydroxy-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(O)cc32)c1-c1ccccc1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-5-[(5-hydroxy-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxamide?
The InChIKey is QETOKMGNSDEENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-4-31(5-2)14-13-28-27(34)24-17(3)29-23(25(24)18-9-7-6-8-10-18)16-21-20-15-19(32)11-12-22(20)30-26(21)33/h6-12,15-16,29,32H,4-5,13-14H2,1-3H3,(H,28,34)(H,30,33).
What are the key properties of N-[2-(diethylamino)ethyl]-5-[(5-hydroxy-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxamide?
N-[2-(diethylamino)ethyl]-5-[(5-hydroxy-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxamide has a molecular weight of 458.56 g/mol, XLogP of 4.26, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-5-[(5-hydroxy-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 69202042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).