N',N'-diethylethane-1,2-diamine;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

C30H38FN5O6 — CID 161332695

IUPACN',N'-diethylethane-1,2-diamine;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
SMILESCCN(CC)CCN.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)O.Cc1[nH]c(C=O)c(C)c1C(=O)O
InChIInChI=1S/C16H13FN2O3.C8H9NO3.C6H16N2/c1-7-13(18-8(2)14(7)16(21)22)6-11-10-5-9(17)3-4-12(10)19-15(11)20;1-4-6(3-10)9-5(2)7(4)8(11)12;1-3-8(4-2)6-5-7/h3-6,18H,1-2H3,(H,19,20)(H,21,22);3,9H,1-2H3,(H,11,12);3-7H2,1-2H3/b11-6-;;
InChIKeyVLPZYJVDONIIJA-LEOXJOGCSA-N
MW583.66 g/mol
LogP4.39
Rot. Bonds8

About N',N'-diethylethane-1,2-diamine;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

N',N'-diethylethane-1,2-diamine;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (PubChem CID 161332695) has the molecular formula C30H38FN5O6 and a molecular weight of 583.66 g/mol. Its IUPAC name is N',N'-diethylethane-1,2-diamine;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound NameN',N'-diethylethane-1,2-diamine;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
PubChem CID161332695
Molecular FormulaC30H38FN5O6
Molecular Weight583.66 g/mol
Exact Mass583.28
IUPAC NameN',N'-diethylethane-1,2-diamine;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
SMILESCCN(CC)CCN.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)O.Cc1[nH]c(C=O)c(C)c1C(=O)O
InChIInChI=1S/C16H13FN2O3.C8H9NO3.C6H16N2/c1-7-13(18-8(2)14(7)16(21)22)6-11-10-5-9(17)3-4-12(10)19-15(11)20;1-4-6(3-10)9-5(2)7(4)8(11)12;1-3-8(4-2)6-5-7/h3-6,18H,1-2H3,(H,19,20)(H,21,22);3,9H,1-2H3,(H,11,12);3-7H2,1-2H3/b11-6-;;
InChIKeyVLPZYJVDONIIJA-LEOXJOGCSA-N
XLogP4.39
TPSA181.61 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.66
LogP ≤ 54.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N',N'-diethylethane-1,2-diamine;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(Z)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 162335139
N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N',N'-diethylethane-1,2-diamine;ethyl 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate;ethyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylate;5-fluoro-1,3-dihydroindol-2-one
CID 157471598
6-aminohexyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate
CID 67985382
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
(E)-but-2-enedioate;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 131734273
N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;(2R)-2-hydroxybutanoic acid
CID 160538632
N-(butylcarbamoyl)-N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 67985252
N-[2-[ethyl(methyl)amino]ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 91295175
3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid
CID 123885936
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
2-[5-(2-ethoxyethoxy)-4-oxopentoxy]ethyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate
CID 158358197

Frequently Asked Questions

What is the IUPAC name of N',N'-diethylethane-1,2-diamine;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of N',N'-diethylethane-1,2-diamine;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (CID 161332695) is N',N'-diethylethane-1,2-diamine;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for N',N'-diethylethane-1,2-diamine;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for N',N'-diethylethane-1,2-diamine;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid is CCN(CC)CCN.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)O.Cc1[nH]c(C=O)c(C)c1C(=O)O.
What is the InChIKey of N',N'-diethylethane-1,2-diamine;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is VLPZYJVDONIIJA-LEOXJOGCSA-N. The full InChI is InChI=1S/C16H13FN2O3.C8H9NO3.C6H16N2/c1-7-13(18-8(2)14(7)16(21)22)6-11-10-5-9(17)3-4-12(10)19-15(11)20;1-4-6(3-10)9-5(2)7(4)8(11)12;1-3-8(4-2)6-5-7/h3-6,18H,1-2H3,(H,19,20)(H,21,22);3,9H,1-2H3,(H,11,12);3-7H2,1-2H3/b11-6-;;.
What are the key properties of N',N'-diethylethane-1,2-diamine;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
N',N'-diethylethane-1,2-diamine;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 583.66 g/mol, XLogP of 4.39, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethylethane-1,2-diamine;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 161332695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).