1-[(Z)-[4-(2-hydroxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one

C18H17N3O3 — CID 5331101

IUPAC1-[(Z)-[4-(2-hydroxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one
SMILESO=C1Nc2cccc(CCO)c2/C1=C/c1[nH]cc2c1CCNC2=O
InChIInChI=1S/C18H17N3O3/c22-7-5-10-2-1-3-14-16(10)12(18(24)21-14)8-15-11-4-6-19-17(23)13(11)9-20-15/h1-3,8-9,20,22H,4-7H2,(H,19,23)(H,21,24)/b12-8-
InChIKeyNJMMRCLGMDYDCP-WQLSENKSSA-N
MW323.35 g/mol
LogP1.33
Rot. Bonds3

About 1-[(Z)-[4-(2-hydroxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one

1-[(Z)-[4-(2-hydroxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 5331101) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 1-[(Z)-[4-(2-hydroxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name1-[(Z)-[4-(2-hydroxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID5331101
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name1-[(Z)-[4-(2-hydroxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one
SMILESO=C1Nc2cccc(CCO)c2/C1=C/c1[nH]cc2c1CCNC2=O
InChIInChI=1S/C18H17N3O3/c22-7-5-10-2-1-3-14-16(10)12(18(24)21-14)8-15-11-4-6-19-17(23)13(11)9-20-15/h1-3,8-9,20,22H,4-7H2,(H,19,23)(H,21,24)/b12-8-
InChIKeyNJMMRCLGMDYDCP-WQLSENKSSA-N
XLogP1.33
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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 1-[(Z)-[4-(2-hydroxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of 1-[(Z)-[4-(2-hydroxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one (CID 5331101) is 1-[(Z)-[4-(2-hydroxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for 1-[(Z)-[4-(2-hydroxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for 1-[(Z)-[4-(2-hydroxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one is O=C1Nc2cccc(CCO)c2/C1=C/c1[nH]cc2c1CCNC2=O.
What is the InChIKey of 1-[(Z)-[4-(2-hydroxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is NJMMRCLGMDYDCP-WQLSENKSSA-N. The full InChI is InChI=1S/C18H17N3O3/c22-7-5-10-2-1-3-14-16(10)12(18(24)21-14)8-15-11-4-6-19-17(23)13(11)9-20-15/h1-3,8-9,20,22H,4-7H2,(H,19,23)(H,21,24)/b12-8-.
What are the key properties of 1-[(Z)-[4-(2-hydroxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one?
1-[(Z)-[4-(2-hydroxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 323.35 g/mol, XLogP of 1.33, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[4-(2-hydroxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 5331101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).