5-chloro-3-[[4-[hydroxy-(2-piperazin-1-ylethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

C22H28ClN5O2 — CID 72506470

IUPAC5-chloro-3-[[4-[hydroxy-(2-piperazin-1-ylethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
SMILESCc1[nH]c(C=C2C(=O)Nc3ccc(Cl)cc32)c(C)c1C(O)NCCN1CCNCC1
InChIInChI=1S/C22H28ClN5O2/c1-13-19(12-17-16-11-15(23)3-4-18(16)27-21(17)29)26-14(2)20(13)22(30)25-7-10-28-8-5-24-6-9-28/h3-4,11-12,22,24-26,30H,5-10H2,1-2H3,(H,27,29)
InChIKeyFADRJPJXEZQLMC-UHFFFAOYSA-N
MW429.95 g/mol
LogP2.26
Rot. Bonds6

About 5-chloro-3-[[4-[hydroxy-(2-piperazin-1-ylethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

5-chloro-3-[[4-[hydroxy-(2-piperazin-1-ylethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (PubChem CID 72506470) has the molecular formula C22H28ClN5O2 and a molecular weight of 429.95 g/mol. Its IUPAC name is 5-chloro-3-[[4-[hydroxy-(2-piperazin-1-ylethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-chloro-3-[[4-[hydroxy-(2-piperazin-1-ylethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
PubChem CID72506470
Molecular FormulaC22H28ClN5O2
Molecular Weight429.95 g/mol
Exact Mass429.19
IUPAC Name5-chloro-3-[[4-[hydroxy-(2-piperazin-1-ylethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
SMILESCc1[nH]c(C=C2C(=O)Nc3ccc(Cl)cc32)c(C)c1C(O)NCCN1CCNCC1
InChIInChI=1S/C22H28ClN5O2/c1-13-19(12-17-16-11-15(23)3-4-18(16)27-21(17)29)26-14(2)20(13)22(30)25-7-10-28-8-5-24-6-9-28/h3-4,11-12,22,24-26,30H,5-10H2,1-2H3,(H,27,29)
InChIKeyFADRJPJXEZQLMC-UHFFFAOYSA-N
XLogP2.26
TPSA92.42 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 52.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
3-[(4-amino-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-chloro-1H-indol-2-one
CID 123202625
1-[5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]-3-(2-pyrrolidin-1-ylethyl)urea
CID 24900328
2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
CID 66606998
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-chloro-2-oxo-1H-indol-3-ylidene)methyl]-N-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 59112050
N-[2-(4-benzylpiperazin-1-yl)propyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 160515224
3-[[3,5-dimethyl-4-(2-morpholin-4-ylethylamino)-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one
CID 123669494
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
2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(3-oxopiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide
CID 72506409
(3E)-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 5353977
N-[3-[butyl(methyl)amino]propyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 142214952

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[4-[hydroxy-(2-piperazin-1-ylethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The IUPAC name of 5-chloro-3-[[4-[hydroxy-(2-piperazin-1-ylethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (CID 72506470) is 5-chloro-3-[[4-[hydroxy-(2-piperazin-1-ylethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for 5-chloro-3-[[4-[hydroxy-(2-piperazin-1-ylethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for 5-chloro-3-[[4-[hydroxy-(2-piperazin-1-ylethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is Cc1[nH]c(C=C2C(=O)Nc3ccc(Cl)cc32)c(C)c1C(O)NCCN1CCNCC1.
What is the InChIKey of 5-chloro-3-[[4-[hydroxy-(2-piperazin-1-ylethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The InChIKey is FADRJPJXEZQLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O2/c1-13-19(12-17-16-11-15(23)3-4-18(16)27-21(17)29)26-14(2)20(13)22(30)25-7-10-28-8-5-24-6-9-28/h3-4,11-12,22,24-26,30H,5-10H2,1-2H3,(H,27,29).
What are the key properties of 5-chloro-3-[[4-[hydroxy-(2-piperazin-1-ylethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
5-chloro-3-[[4-[hydroxy-(2-piperazin-1-ylethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 429.95 g/mol, XLogP of 2.26, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[[4-[hydroxy-(2-piperazin-1-ylethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 72506470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).