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

C21H19N3O2 — CID 118696359

IUPAC(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(5-methoxy-2-pyridinyl)-1H-indol-2-one
SMILESCOc1ccc(-c2ccc3c(c2)/C(=C/c2[nH]c(C)cc2C)C(=O)N3)nc1
InChIInChI=1S/C21H19N3O2/c1-12-8-13(2)23-20(12)10-17-16-9-14(4-6-19(16)24-21(17)25)18-7-5-15(26-3)11-22-18/h4-11,23H,1-3H3,(H,24,25)/b17-10-
InChIKeySIHVZXKACANMML-YVLHZVERSA-N
MW345.40 g/mol
LogP4.19
Rot. Bonds3

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

(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(5-methoxy-2-pyridinyl)-1H-indol-2-one (PubChem CID 118696359) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(5-methoxy-2-pyridinyl)-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(5-methoxy-2-pyridinyl)-1H-indol-2-one
PubChem CID118696359
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(5-methoxy-2-pyridinyl)-1H-indol-2-one
SMILESCOc1ccc(-c2ccc3c(c2)/C(=C/c2[nH]c(C)cc2C)C(=O)N3)nc1
InChIInChI=1S/C21H19N3O2/c1-12-8-13(2)23-20(12)10-17-16-9-14(4-6-19(16)24-21(17)25)18-7-5-15(26-3)11-22-18/h4-11,23H,1-3H3,(H,24,25)/b17-10-
InChIKeySIHVZXKACANMML-YVLHZVERSA-N
XLogP4.19
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-5-(5-{[(2S)-2-amino-3-phenylpropyl]oxy}pyridin-3-yl)-3-(1H-pyrrol-2-ylmethylidene)-1,3-dihydro-2H-indol-2-one
CID 16731836
3-(7-methoxy-1-methyl-1H-indol-3-yl)-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5327692
N-(4-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}phenyl)acetamide
CID 10126724
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-2,3-dihydro-1H-indol-2-one
CID 10237631
5-{5-[(S)-2-Amino-3-(1h-Indol-3-Yl)-Propoxyl]-Pyridin-3-Yl}-3-[1-(1h-Pyrrol-2-Yl)-Meth-(Z)-Ylidene]-1,3-Dihydro-Indol-2-One
CID 10310919
5-{5-[(2S)-2-amino-3-phenylpropoxy]pyridin-3-yl}-2,3-dihydro-1H-indol-2-one
CID 16731843
(3Z)-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2,3-dihydro-1H-indol-2-one
CID 23645053
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-2,3-dihydro-1H-indole-2,3-dione
CID 23647542
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-methyl-2,3-dihydro-1H-indol-2-one
CID 23647551
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-ethyl-2,3-dihydro-1H-indol-2-one
CID 23647552
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-(propan-2-ylidene)-2,3-dihydro-1H-indol-2-one
CID 23647554
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3,3-difluoro-2,3-dihydro-1H-indol-2-one
CID 23647555

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(5-methoxy-2-pyridinyl)-1H-indol-2-one?
The IUPAC name of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(5-methoxy-2-pyridinyl)-1H-indol-2-one (CID 118696359) is (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(5-methoxy-2-pyridinyl)-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(5-methoxy-2-pyridinyl)-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(5-methoxy-2-pyridinyl)-1H-indol-2-one is COc1ccc(-c2ccc3c(c2)/C(=C/c2[nH]c(C)cc2C)C(=O)N3)nc1.
What is the InChIKey of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(5-methoxy-2-pyridinyl)-1H-indol-2-one?
The InChIKey is SIHVZXKACANMML-YVLHZVERSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-12-8-13(2)23-20(12)10-17-16-9-14(4-6-19(16)24-21(17)25)18-7-5-15(26-3)11-22-18/h4-11,23H,1-3H3,(H,24,25)/b17-10-.
What are the key properties of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(5-methoxy-2-pyridinyl)-1H-indol-2-one?
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(5-methoxy-2-pyridinyl)-1H-indol-2-one has a molecular weight of 345.40 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(5-methoxy-2-pyridinyl)-1H-indol-2-one is sourced from PubChem (CID 118696359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).