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

C20H17N3O — CID 46233108

IUPAC(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-pyridin-3-yl-1H-indol-2-one
SMILESCc1cc(C)c(/C=C2\C(=O)Nc3ccc(-c4cccnc4)cc32)[nH]1
InChIInChI=1S/C20H17N3O/c1-12-8-13(2)22-19(12)10-17-16-9-14(15-4-3-7-21-11-15)5-6-18(16)23-20(17)24/h3-11,22H,1-2H3,(H,23,24)/b17-10-
InChIKeyBHEHWPCMASWZFW-YVLHZVERSA-N
MW315.38 g/mol
LogP4.19
Rot. Bonds2

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

(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-pyridin-3-yl-1H-indol-2-one (PubChem CID 46233108) has the molecular formula C20H17N3O and a molecular weight of 315.38 g/mol. Its IUPAC name is (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-pyridin-3-yl-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-pyridin-3-yl-1H-indol-2-one
PubChem CID46233108
Molecular FormulaC20H17N3O
Molecular Weight315.38 g/mol
Exact Mass315.14
IUPAC Name(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-pyridin-3-yl-1H-indol-2-one
SMILESCc1cc(C)c(/C=C2\C(=O)Nc3ccc(-c4cccnc4)cc32)[nH]1
InChIInChI=1S/C20H17N3O/c1-12-8-13(2)22-19(12)10-17-16-9-14(15-4-3-7-21-11-15)5-6-18(16)23-20(17)24/h3-11,22H,1-2H3,(H,23,24)/b17-10-
InChIKeyBHEHWPCMASWZFW-YVLHZVERSA-N
XLogP4.19
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-1H-pyrrol-2-yl)methylidene]-5-pyridin-3-yl-1H-indol-2-one?
The IUPAC name of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-pyridin-3-yl-1H-indol-2-one (CID 46233108) is (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-pyridin-3-yl-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-pyridin-3-yl-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-pyridin-3-yl-1H-indol-2-one is Cc1cc(C)c(/C=C2\C(=O)Nc3ccc(-c4cccnc4)cc32)[nH]1.
What is the InChIKey of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-pyridin-3-yl-1H-indol-2-one?
The InChIKey is BHEHWPCMASWZFW-YVLHZVERSA-N. The full InChI is InChI=1S/C20H17N3O/c1-12-8-13(2)22-19(12)10-17-16-9-14(15-4-3-7-21-11-15)5-6-18(16)23-20(17)24/h3-11,22H,1-2H3,(H,23,24)/b17-10-.
What are the key properties of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-pyridin-3-yl-1H-indol-2-one?
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-pyridin-3-yl-1H-indol-2-one has a molecular weight of 315.38 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-pyridin-3-yl-1H-indol-2-one is sourced from PubChem (CID 46233108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).