3-oxo-2-(pyrrolidine-1-carbonyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile

C20H21N3O2 — CID 75404024

IUPAC3-oxo-2-(pyrrolidine-1-carbonyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile
SMILESN#CC(C(=O)c1ccc2[nH]c3c(c2c1)CCCC3)C(=O)N1CCCC1
InChIInChI=1S/C20H21N3O2/c21-12-16(20(25)23-9-3-4-10-23)19(24)13-7-8-18-15(11-13)14-5-1-2-6-17(14)22-18/h7-8,11,16,22H,1-6,9-10H2
InChIKeyMFDTUJYGXOJWLA-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.99
Rot. Bonds3

About 3-oxo-2-(pyrrolidine-1-carbonyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile

3-oxo-2-(pyrrolidine-1-carbonyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile (PubChem CID 75404024) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-oxo-2-(pyrrolidine-1-carbonyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile.

Molecular Properties

Compound Name3-oxo-2-(pyrrolidine-1-carbonyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile
PubChem CID75404024
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name3-oxo-2-(pyrrolidine-1-carbonyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile
SMILESN#CC(C(=O)c1ccc2[nH]c3c(c2c1)CCCC3)C(=O)N1CCCC1
InChIInChI=1S/C20H21N3O2/c21-12-16(20(25)23-9-3-4-10-23)19(24)13-7-8-18-15(11-13)14-5-1-2-6-17(14)22-18/h7-8,11,16,22H,1-6,9-10H2
InChIKeyMFDTUJYGXOJWLA-UHFFFAOYSA-N
XLogP2.99
TPSA76.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(3,4-difluorobenzoyl)-3-oxo-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile
CID 98472758
2-(3,4-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 47052852
(2S)-2-(3,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98431489
2-oxo-2-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)acetic acid
CID 117359601
2-(4-chlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 47052848
(2R)-2-(4-tert-butylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98449653
(2R)-2-(3-chlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98449659
(2R)-2-(3,5-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98431490
N-prop-2-ynyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 18109932
(3-cyano-4-imino-2-oxopentyl) 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 7809440
[4-(benzenesulfonyl)piperazin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)methanone
CID 27509510
2,3-dihydroxy-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile
CID 171871224

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-(pyrrolidine-1-carbonyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile?
The IUPAC name of 3-oxo-2-(pyrrolidine-1-carbonyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile (CID 75404024) is 3-oxo-2-(pyrrolidine-1-carbonyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile.
What is the SMILES notation for 3-oxo-2-(pyrrolidine-1-carbonyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile?
The canonical SMILES for 3-oxo-2-(pyrrolidine-1-carbonyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile is N#CC(C(=O)c1ccc2[nH]c3c(c2c1)CCCC3)C(=O)N1CCCC1.
What is the InChIKey of 3-oxo-2-(pyrrolidine-1-carbonyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile?
The InChIKey is MFDTUJYGXOJWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c21-12-16(20(25)23-9-3-4-10-23)19(24)13-7-8-18-15(11-13)14-5-1-2-6-17(14)22-18/h7-8,11,16,22H,1-6,9-10H2.
What are the key properties of 3-oxo-2-(pyrrolidine-1-carbonyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile?
3-oxo-2-(pyrrolidine-1-carbonyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile has a molecular weight of 335.41 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-(pyrrolidine-1-carbonyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile is sourced from PubChem (CID 75404024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).