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

C27H29N5O4 — CID 69174982

IUPACN-[2-(diethylamino)ethyl]-2-methyl-4-(2-nitrophenyl)-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccccc32)c1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C27H29N5O4/c1-4-31(5-2)15-14-28-27(34)24-17(3)29-22(25(24)19-11-7-9-13-23(19)32(35)36)16-20-18-10-6-8-12-21(18)30-26(20)33/h6-13,16,29H,4-5,14-15H2,1-3H3,(H,28,34)(H,30,33)
InChIKeyQZDIMYXMAFNRTO-UHFFFAOYSA-N
MW487.56 g/mol
LogP4.46
Rot. Bonds9

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

N-[2-(diethylamino)ethyl]-2-methyl-4-(2-nitrophenyl)-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide (PubChem CID 69174982) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-methyl-4-(2-nitrophenyl)-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-2-methyl-4-(2-nitrophenyl)-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
PubChem CID69174982
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC NameN-[2-(diethylamino)ethyl]-2-methyl-4-(2-nitrophenyl)-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccccc32)c1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C27H29N5O4/c1-4-31(5-2)15-14-28-27(34)24-17(3)29-22(25(24)19-11-7-9-13-23(19)32(35)36)16-20-18-10-6-8-12-21(18)30-26(20)33/h6-13,16,29H,4-5,14-15H2,1-3H3,(H,28,34)(H,30,33)
InChIKeyQZDIMYXMAFNRTO-UHFFFAOYSA-N
XLogP4.46
TPSA120.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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]-4-(3-hydroxyphenyl)-2-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
CID 69174108
N-[2-(diethylamino)ethyl]-4-(3-ethoxyphenyl)-2-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
CID 69205009
4-(5-acetylthiophen-2-yl)-N-[2-(diethylamino)ethyl]-2-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
CID 69174113
N-[2-(diethylamino)ethyl]-5-[(5-hydroxy-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxamide
CID 69202042
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
5-[(Z)-(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 162664768
N-[2-(diethylamino)ethyl]-5-[(Z)-(6-ethyl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 162667644
5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 67282170
N-(2-acetamidoethyl)-2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
CID 59069574
3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid
CID 123885936
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

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2-methyl-4-(2-nitrophenyl)-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-2-methyl-4-(2-nitrophenyl)-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide (CID 69174982) is N-[2-(diethylamino)ethyl]-2-methyl-4-(2-nitrophenyl)-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-2-methyl-4-(2-nitrophenyl)-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-2-methyl-4-(2-nitrophenyl)-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccccc32)c1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(diethylamino)ethyl]-2-methyl-4-(2-nitrophenyl)-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide?
The InChIKey is QZDIMYXMAFNRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-4-31(5-2)15-14-28-27(34)24-17(3)29-22(25(24)19-11-7-9-13-23(19)32(35)36)16-20-18-10-6-8-12-21(18)30-26(20)33/h6-13,16,29H,4-5,14-15H2,1-3H3,(H,28,34)(H,30,33).
What are the key properties of N-[2-(diethylamino)ethyl]-2-methyl-4-(2-nitrophenyl)-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide?
N-[2-(diethylamino)ethyl]-2-methyl-4-(2-nitrophenyl)-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide has a molecular weight of 487.56 g/mol, XLogP of 4.46, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-2-methyl-4-(2-nitrophenyl)-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 69174982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).