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

C22H25N5O3 — CID 72506409

IUPAC2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(3-oxopiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(C=C2C(=O)Nc3ccccc32)c(C)c1C(=O)NCCN1CCNC(=O)C1
InChIInChI=1S/C22H25N5O3/c1-13-18(11-16-15-5-3-4-6-17(15)26-21(16)29)25-14(2)20(13)22(30)24-8-10-27-9-7-23-19(28)12-27/h3-6,11,25H,7-10,12H2,1-2H3,(H,23,28)(H,24,30)(H,26,29)
InChIKeySYBKQXBRFNXVKI-UHFFFAOYSA-N
MW407.47 g/mol
LogP1.29
Rot. Bonds5

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

2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(3-oxopiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide (PubChem CID 72506409) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(3-oxopiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(3-oxopiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide
PubChem CID72506409
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(3-oxopiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(C=C2C(=O)Nc3ccccc32)c(C)c1C(=O)NCCN1CCNC(=O)C1
InChIInChI=1S/C22H25N5O3/c1-13-18(11-16-15-5-3-4-6-17(15)26-21(16)29)25-14(2)20(13)22(30)24-8-10-27-9-7-23-19(28)12-27/h3-6,11,25H,7-10,12H2,1-2H3,(H,23,28)(H,24,30)(H,26,29)
InChIKeySYBKQXBRFNXVKI-UHFFFAOYSA-N
XLogP1.29
TPSA106.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
CID 59069514
5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(3-oxopiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 67281492
5-[(Z)-(5-cyano-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(3-oxopiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 67281946
N-(2-acetamidoethyl)-2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
CID 59069574
N-[3-(2-hydroxy-1,3-diazinan-1-yl)propyl]-2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
CID 149170463
3-[[3,5-dimethyl-4-(2-pyrrolidin-1-ylethylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid
CID 123450026
2,4-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-5-[(Z)-(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
CID 53379008
5-[(Z)-[6-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 11671534
5-[[6-[(3-benzamidophenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 66675416
ethyl 2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
CID 5654
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
N-[2-(diethylamino)ethyl]-5-[(Z)-[5-fluoro-1-[5-methyl-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]-2-oxoindol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 155214995

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(3-oxopiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(3-oxopiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide (CID 72506409) is 2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(3-oxopiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(3-oxopiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(3-oxopiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide is Cc1[nH]c(C=C2C(=O)Nc3ccccc32)c(C)c1C(=O)NCCN1CCNC(=O)C1.
What is the InChIKey of 2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(3-oxopiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide?
The InChIKey is SYBKQXBRFNXVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-13-18(11-16-15-5-3-4-6-17(15)26-21(16)29)25-14(2)20(13)22(30)24-8-10-27-9-7-23-19(28)12-27/h3-6,11,25H,7-10,12H2,1-2H3,(H,23,28)(H,24,30)(H,26,29).
What are the key properties of 2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(3-oxopiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide?
2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(3-oxopiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 1.29, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(3-oxopiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 72506409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).