5-[(5-chloro-2-oxo-5,6-dihydro-1H-indol-3-ylidene)methyl]-N-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

C24H32ClN5O2 — CID 72595714

IUPAC5-[(5-chloro-2-oxo-5,6-dihydro-1H-indol-3-ylidene)methyl]-N-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(C=C2C(=O)NC3=CCC(Cl)C=C32)c(C)c1C(=O)NCCN1CC(C)NC(C)C1
InChIInChI=1S/C24H32ClN5O2/c1-13-11-30(12-14(2)27-13)8-7-26-24(32)22-15(3)21(28-16(22)4)10-19-18-9-17(25)5-6-20(18)29-23(19)31/h6,9-10,13-14,17,27-28H,5,7-8,11-12H2,1-4H3,(H,26,32)(H,29,31)
InChIKeyJRPPIZNHVWEQMJ-UHFFFAOYSA-N
MW458.01 g/mol
LogP2.38
Rot. Bonds5

About 5-[(5-chloro-2-oxo-5,6-dihydro-1H-indol-3-ylidene)methyl]-N-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

5-[(5-chloro-2-oxo-5,6-dihydro-1H-indol-3-ylidene)methyl]-N-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 72595714) has the molecular formula C24H32ClN5O2 and a molecular weight of 458.01 g/mol. Its IUPAC name is 5-[(5-chloro-2-oxo-5,6-dihydro-1H-indol-3-ylidene)methyl]-N-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[(5-chloro-2-oxo-5,6-dihydro-1H-indol-3-ylidene)methyl]-N-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
PubChem CID72595714
Molecular FormulaC24H32ClN5O2
Molecular Weight458.01 g/mol
Exact Mass457.22
IUPAC Name5-[(5-chloro-2-oxo-5,6-dihydro-1H-indol-3-ylidene)methyl]-N-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(C=C2C(=O)NC3=CCC(Cl)C=C32)c(C)c1C(=O)NCCN1CC(C)NC(C)C1
InChIInChI=1S/C24H32ClN5O2/c1-13-11-30(12-14(2)27-13)8-7-26-24(32)22-15(3)21(28-16(22)4)10-19-18-9-17(25)5-6-20(18)29-23(19)31/h6,9-10,13-14,17,27-28H,5,7-8,11-12H2,1-4H3,(H,26,32)(H,29,31)
InChIKeyJRPPIZNHVWEQMJ-UHFFFAOYSA-N
XLogP2.38
TPSA89.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.01
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(Z)-(5-fluoro-2-oxo-5,6-dihydro-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyrrole-3-carboxamide
CID 59918306
5-(cyclohexa-1,5-dien-1-ylmethylsulfonyl)-3-[[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one
CID 90987279
N-[2-[di(propan-2-yl)amino]ethyl]-5-[[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 72509785
3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methylprop-2-enylsulfonyl)-5,6-dihydro-1H-indol-2-one
CID 72509811
(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methylprop-2-enylsulfonyl)-5,6-dihydro-1H-indol-2-one
CID 59078858
2-[[5-[(Z)-[5-[(4-carboxy-6-nitrocyclohexa-1,3-dien-1-yl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl-diethylazanium
CID 59078887
(3Z)-5-[dihydroxy-[(E)-4-isocyanobut-2-enyl]-λ4-sulfanyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one
CID 59078783
3-[[3,5-dimethyl-4-(2-pyrrolidin-1-ylethylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid
CID 123450026
5-[(Z)-[5-[(3-chlorocyclohexa-2,4-dien-1-yl)sulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 59997444
2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(3-oxopiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide
CID 72506409
2-[[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 72509801
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

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-oxo-5,6-dihydro-1H-indol-3-ylidene)methyl]-N-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[(5-chloro-2-oxo-5,6-dihydro-1H-indol-3-ylidene)methyl]-N-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 72595714) is 5-[(5-chloro-2-oxo-5,6-dihydro-1H-indol-3-ylidene)methyl]-N-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-[(5-chloro-2-oxo-5,6-dihydro-1H-indol-3-ylidene)methyl]-N-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[(5-chloro-2-oxo-5,6-dihydro-1H-indol-3-ylidene)methyl]-N-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is Cc1[nH]c(C=C2C(=O)NC3=CCC(Cl)C=C32)c(C)c1C(=O)NCCN1CC(C)NC(C)C1.
What is the InChIKey of 5-[(5-chloro-2-oxo-5,6-dihydro-1H-indol-3-ylidene)methyl]-N-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The InChIKey is JRPPIZNHVWEQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN5O2/c1-13-11-30(12-14(2)27-13)8-7-26-24(32)22-15(3)21(28-16(22)4)10-19-18-9-17(25)5-6-20(18)29-23(19)31/h6,9-10,13-14,17,27-28H,5,7-8,11-12H2,1-4H3,(H,26,32)(H,29,31).
What are the key properties of 5-[(5-chloro-2-oxo-5,6-dihydro-1H-indol-3-ylidene)methyl]-N-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
5-[(5-chloro-2-oxo-5,6-dihydro-1H-indol-3-ylidene)methyl]-N-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 458.01 g/mol, XLogP of 2.38, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-oxo-5,6-dihydro-1H-indol-3-ylidene)methyl]-N-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 72595714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).