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

C23H30N6O2 — CID 53379008

IUPAC2,4-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
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ncccc32)c(C)c1C(=O)NCCCN1CCN(C)CC1
InChIInChI=1S/C23H30N6O2/c1-15-19(14-18-17-6-4-7-24-21(17)27-22(18)30)26-16(2)20(15)23(31)25-8-5-9-29-12-10-28(3)11-13-29/h4,6-7,14,26H,5,8-13H2,1-3H3,(H,25,31)(H,24,27,30)/b18-14-
InChIKeySVFWKDAGWVNXHB-JXAWBTAJSA-N
MW422.53 g/mol
LogP1.89
Rot. Bonds6

About 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

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 (PubChem CID 53379008) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,4-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
PubChem CID53379008
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name2,4-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
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ncccc32)c(C)c1C(=O)NCCCN1CCN(C)CC1
InChIInChI=1S/C23H30N6O2/c1-15-19(14-18-17-6-4-7-24-21(17)27-22(18)30)26-16(2)20(15)23(31)25-8-5-9-29-12-10-28(3)11-13-29/h4,6-7,14,26H,5,8-13H2,1-3H3,(H,25,31)(H,24,27,30)/b18-14-
InChIKeySVFWKDAGWVNXHB-JXAWBTAJSA-N
XLogP1.89
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2,4-dimethyl-5-[(Z)-(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylic acid
CID 74789579
2,4-dimethyl-5-[(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylic acid
CID 171145384
2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(3-oxopiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide
CID 72506409
3-[[3,5-dimethyl-4-(2-pyrrolidin-1-ylethylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid
CID 123450026
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
5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[3-(triazol-1-yl)propyl]-1H-pyrrole-3-carboxamide;hydrate
CID 159350946
N-(2-acetamidoethyl)-2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
CID 59069574
N-[2-(diethylamino)ethyl]-5-[(Z)-[7-(2-methoxy-3-pyridinyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 118696413
N-[3-[3-[[2,4-dimethyl-5-[(Z)-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carbonyl]amino]propyl-methylamino]propyl]-2,4-dimethyl-5-[(Z)-(5-morpholin-4-ylsulfonyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
CID 25181821
2,4-dimethyl-5-[(Z)-[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]anilino]-1H-indol-3-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide
CID 11578370
5-[(Z)-[7-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 11650035
5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(4-fluoropiperidin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 72509331

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1[nH]c(/C=C2\C(=O)Nc3ncccc32)c(C)c1C(=O)NCCCN1CCN(C)CC1.
What is the InChIKey of 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?
The InChIKey is SVFWKDAGWVNXHB-JXAWBTAJSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-15-19(14-18-17-6-4-7-24-21(17)27-22(18)30)26-16(2)20(15)23(31)25-8-5-9-29-12-10-28(3)11-13-29/h4,6-7,14,26H,5,8-13H2,1-3H3,(H,25,31)(H,24,27,30)/b18-14-.
What are the key properties of 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?
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 has a molecular weight of 422.53 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53379008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).