(3E)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1H-indol-2-one

C23H25N5O2 — CID 70126009

IUPAC(3E)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1H-indol-2-one
SMILESO=C1Nc2ccc(CN3CCN(CCO)CC3)cc2/C1=C\c1c[nH]c2ncccc12
InChIInChI=1S/C23H25N5O2/c29-11-10-27-6-8-28(9-7-27)15-16-3-4-21-19(12-16)20(23(30)26-21)13-17-14-25-22-18(17)2-1-5-24-22/h1-5,12-14,29H,6-11,15H2,(H,24,25)(H,26,30)/b20-13+
InChIKeyKKNKKKJSZCNANC-DEDYPNTBSA-N
MW403.49 g/mol
LogP2.17
Rot. Bonds5

About (3E)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1H-indol-2-one

(3E)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1H-indol-2-one (PubChem CID 70126009) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is (3E)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1H-indol-2-one
PubChem CID70126009
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name(3E)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1H-indol-2-one
SMILESO=C1Nc2ccc(CN3CCN(CCO)CC3)cc2/C1=C\c1c[nH]c2ncccc12
InChIInChI=1S/C23H25N5O2/c29-11-10-27-6-8-28(9-7-27)15-16-3-4-21-19(12-16)20(23(30)26-21)13-17-14-25-22-18(17)2-1-5-24-22/h1-5,12-14,29H,6-11,15H2,(H,24,25)(H,26,30)/b20-13+
InChIKeyKKNKKKJSZCNANC-DEDYPNTBSA-N
XLogP2.17
TPSA84.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-((2-((2-Methyl-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)benzamide
CID 25218593
3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-(2-hydroxyethyl)benzamide
CID 44543082
N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo(2,3-b)pyridin-2-yl)-1H-indole-5-carboxamide
CID 9968957
US10513523, Example 37
CID 122655974
US10513523, Example 8
CID 122656020
2-amino-N,N-dimethyl-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 162393548
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]benzamide
CID 49797901
6-amino-3-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-fluoro-N,N-dimethylbenzamide
CID 166634441
[4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 16124179
(S)-N-(3-(isopropylcarbamoyl)phenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 25187799
(S)-N-(3-(2-hydroxyethylcarbamoyl)phenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 25187801
(2S)-N-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 44543083

Frequently Asked Questions

What is the IUPAC name of (3E)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1H-indol-2-one?
The IUPAC name of (3E)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1H-indol-2-one (CID 70126009) is (3E)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1H-indol-2-one.
What is the SMILES notation for (3E)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1H-indol-2-one?
The canonical SMILES for (3E)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1H-indol-2-one is O=C1Nc2ccc(CN3CCN(CCO)CC3)cc2/C1=C\c1c[nH]c2ncccc12.
What is the InChIKey of (3E)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1H-indol-2-one?
The InChIKey is KKNKKKJSZCNANC-DEDYPNTBSA-N. The full InChI is InChI=1S/C23H25N5O2/c29-11-10-27-6-8-28(9-7-27)15-16-3-4-21-19(12-16)20(23(30)26-21)13-17-14-25-22-18(17)2-1-5-24-22/h1-5,12-14,29H,6-11,15H2,(H,24,25)(H,26,30)/b20-13+.
What are the key properties of (3E)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1H-indol-2-one?
(3E)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1H-indol-2-one has a molecular weight of 403.49 g/mol, XLogP of 2.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 70126009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).