[3-[[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea

C26H26N6O3 — CID 68655345

IUPAC[3-[[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea
SMILESCN1CCN(C(=O)c2ccc(-c3c[nH]c(C=C4C(=O)Nc5ccc(NC(N)=O)cc54)c3)cc2)CC1
InChIInChI=1S/C26H26N6O3/c1-31-8-10-32(11-9-31)25(34)17-4-2-16(3-5-17)18-12-20(28-15-18)14-22-21-13-19(29-26(27)35)6-7-23(21)30-24(22)33/h2-7,12-15,28H,8-11H2,1H3,(H,30,33)(H3,27,29,35)
InChIKeyVNNHNEHUXOAXCW-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.05
Rot. Bonds4

About [3-[[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea

[3-[[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea (PubChem CID 68655345) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is [3-[[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea.

Molecular Properties

Compound Name[3-[[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea
PubChem CID68655345
Molecular FormulaC26H26N6O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC Name[3-[[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea
SMILESCN1CCN(C(=O)c2ccc(-c3c[nH]c(C=C4C(=O)Nc5ccc(NC(N)=O)cc54)c3)cc2)CC1
InChIInChI=1S/C26H26N6O3/c1-31-8-10-32(11-9-31)25(34)17-4-2-16(3-5-17)18-12-20(28-15-18)14-22-21-13-19(29-26(27)35)6-7-23(21)30-24(22)33/h2-7,12-15,28H,8-11H2,1H3,(H,30,33)(H3,27,29,35)
InChIKeyVNNHNEHUXOAXCW-UHFFFAOYSA-N
XLogP3.05
TPSA123.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[[4-(3,4-dimethoxyphenyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea
CID 68655338
3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]-N-(2-piperidin-1-ylethyl)benzamide
CID 68655540
3-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide
CID 123920364
N-[3-[[3-[[4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide
CID 66674825
5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one;hydrochloride
CID 131706461
3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-[(1S)-1-(4-methylphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide
CID 123843222
3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-[1-(4-methylphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide
CID 123340977
[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]urea
CID 141140540
3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
CID 163900307
3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]-2-pyridin-4-ylpropanamide
CID 91045254
1-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
CID 118087553
N-[4-(4-methylpiperazine-1-carbonyl)phenyl]formamide
CID 58761975

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea?
The IUPAC name of [3-[[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea (CID 68655345) is [3-[[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea.
What is the SMILES notation for [3-[[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea?
The canonical SMILES for [3-[[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea is CN1CCN(C(=O)c2ccc(-c3c[nH]c(C=C4C(=O)Nc5ccc(NC(N)=O)cc54)c3)cc2)CC1.
What is the InChIKey of [3-[[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea?
The InChIKey is VNNHNEHUXOAXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-31-8-10-32(11-9-31)25(34)17-4-2-16(3-5-17)18-12-20(28-15-18)14-22-21-13-19(29-26(27)35)6-7-23(21)30-24(22)33/h2-7,12-15,28H,8-11H2,1H3,(H,30,33)(H3,27,29,35).
What are the key properties of [3-[[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea?
[3-[[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea has a molecular weight of 470.53 g/mol, XLogP of 3.05, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea is sourced from PubChem (CID 68655345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).