(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one

C29H29N7O2 — CID 86268468

IUPAC(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4cnn(-c5ccccn5)c4)cc32)c(C)c1C(=O)N1CCN(C)CC1
InChIInChI=1S/C29H29N7O2/c1-18-25(32-19(2)27(18)29(38)35-12-10-34(3)11-13-35)15-23-22-14-20(7-8-24(22)33-28(23)37)21-16-31-36(17-21)26-6-4-5-9-30-26/h4-9,14-17,32H,10-13H2,1-3H3,(H,33,37)/b23-15-
InChIKeyKDAYSUGGPVINDV-HAHDFKILSA-N
MW507.60 g/mol
LogP3.76
Rot. Bonds4

About (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one

(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one (PubChem CID 86268468) has the molecular formula C29H29N7O2 and a molecular weight of 507.60 g/mol. Its IUPAC name is (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one
PubChem CID86268468
Molecular FormulaC29H29N7O2
Molecular Weight507.60 g/mol
Exact Mass507.24
IUPAC Name(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4cnn(-c5ccccn5)c4)cc32)c(C)c1C(=O)N1CCN(C)CC1
InChIInChI=1S/C29H29N7O2/c1-18-25(32-19(2)27(18)29(38)35-12-10-34(3)11-13-35)15-23-22-14-20(7-8-24(22)33-28(23)37)21-16-31-36(17-21)26-6-4-5-9-30-26/h4-9,14-17,32H,10-13H2,1-3H3,(H,33,37)/b23-15-
InChIKeyKDAYSUGGPVINDV-HAHDFKILSA-N
XLogP3.76
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one?
The IUPAC name of (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one (CID 86268468) is (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4cnn(-c5ccccn5)c4)cc32)c(C)c1C(=O)N1CCN(C)CC1.
What is the InChIKey of (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one?
The InChIKey is KDAYSUGGPVINDV-HAHDFKILSA-N. The full InChI is InChI=1S/C29H29N7O2/c1-18-25(32-19(2)27(18)29(38)35-12-10-34(3)11-13-35)15-23-22-14-20(7-8-24(22)33-28(23)37)21-16-31-36(17-21)26-6-4-5-9-30-26/h4-9,14-17,32H,10-13H2,1-3H3,(H,33,37)/b23-15-.
What are the key properties of (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one?
(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one has a molecular weight of 507.60 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one is sourced from PubChem (CID 86268468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).