2,4-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylic acid

C23H28N4O3 — CID 152737640

IUPAC2,4-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)c(C)n(CCN2CCN(C)CC2)c1C=C1C(=O)Nc2ccccc21
InChIInChI=1S/C23H28N4O3/c1-15-20(14-18-17-6-4-5-7-19(17)24-22(18)28)27(16(2)21(15)23(29)30)13-12-26-10-8-25(3)9-11-26/h4-7,14H,8-13H2,1-3H3,(H,24,28)(H,29,30)
InChIKeyZYXZOVFAYMZXFF-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.54
Rot. Bonds5

About 2,4-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylic acid

2,4-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylic acid (PubChem CID 152737640) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2,4-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,4-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylic acid
PubChem CID152737640
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name2,4-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)c(C)n(CCN2CCN(C)CC2)c1C=C1C(=O)Nc2ccccc21
InChIInChI=1S/C23H28N4O3/c1-15-20(14-18-17-6-4-5-7-19(17)24-22(18)28)27(16(2)21(15)23(29)30)13-12-26-10-8-25(3)9-11-26/h4-7,14H,8-13H2,1-3H3,(H,24,28)(H,29,30)
InChIKeyZYXZOVFAYMZXFF-UHFFFAOYSA-N
XLogP2.54
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[(4-methylpiperazin-1-yl)methylidene]-1H-indol-2-one
CID 113195888
ethyl 1,2,4-trimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylate
CID 54030340
3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 54360731
1-[2-amino-1-(dimethylamino)-2-oxoethyl]-2,4-dimethyl-5-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid
CID 66674400
(3Z)-3-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1H-indol-2-one
CID 143304674
1-[2-amino-1-(diethylamino)-2-oxoethyl]-2,4-dimethyl-5-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid
CID 66676116
2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(3-oxopiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide
CID 72506409
1-[2-amino-1-(diethylamino)-2-oxoethyl]-2,4-dimethyl-5-[[6-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid
CID 66675283
1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-2,4-dimethyl-5-[[6-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid
CID 66675278
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
3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(2-phenylphenyl)methylsulfonyl]-1H-indol-2-one
CID 85327659
2,4-dimethyl-5-[[6-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
CID 68871839

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 2,4-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylic acid (CID 152737640) is 2,4-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,4-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 2,4-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylic acid is Cc1c(C(=O)O)c(C)n(CCN2CCN(C)CC2)c1C=C1C(=O)Nc2ccccc21.
What is the InChIKey of 2,4-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylic acid?
The InChIKey is ZYXZOVFAYMZXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-15-20(14-18-17-6-4-5-7-19(17)24-22(18)28)27(16(2)21(15)23(29)30)13-12-26-10-8-25(3)9-11-26/h4-7,14H,8-13H2,1-3H3,(H,24,28)(H,29,30).
What are the key properties of 2,4-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylic acid?
2,4-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylic acid has a molecular weight of 408.50 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-[(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 152737640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).