(2R)-2-(3,4-difluorobenzoyl)-3-oxo-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile

C22H16F2N2O2 — CID 98472758

IUPAC(2R)-2-(3,4-difluorobenzoyl)-3-oxo-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile
SMILESN#C[C@@H](C(=O)c1ccc(F)c(F)c1)C(=O)c1ccc2[nH]c3c(c2c1)CCCC3
InChIInChI=1S/C22H16F2N2O2/c23-17-7-5-13(10-18(17)24)22(28)16(11-25)21(27)12-6-8-20-15(9-12)14-3-1-2-4-19(14)26-20/h5-10,16,26H,1-4H2/t16-/m1/s1
InChIKeyXDPMSRDCDHBYLB-MRXNPFEDSA-N
MW378.38 g/mol
LogP4.53
Rot. Bonds4

About (2R)-2-(3,4-difluorobenzoyl)-3-oxo-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile

(2R)-2-(3,4-difluorobenzoyl)-3-oxo-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile (PubChem CID 98472758) has the molecular formula C22H16F2N2O2 and a molecular weight of 378.38 g/mol. Its IUPAC name is (2R)-2-(3,4-difluorobenzoyl)-3-oxo-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile.

Molecular Properties

Compound Name(2R)-2-(3,4-difluorobenzoyl)-3-oxo-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile
PubChem CID98472758
Molecular FormulaC22H16F2N2O2
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name(2R)-2-(3,4-difluorobenzoyl)-3-oxo-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile
SMILESN#C[C@@H](C(=O)c1ccc(F)c(F)c1)C(=O)c1ccc2[nH]c3c(c2c1)CCCC3
InChIInChI=1S/C22H16F2N2O2/c23-17-7-5-13(10-18(17)24)22(28)16(11-25)21(27)12-6-8-20-15(9-12)14-3-1-2-4-19(14)26-20/h5-10,16,26H,1-4H2/t16-/m1/s1
InChIKeyXDPMSRDCDHBYLB-MRXNPFEDSA-N
XLogP4.53
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.53
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

3-oxo-2-(pyrrolidine-1-carbonyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile
CID 75404024
3,4-difluoro-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)benzamide
CID 3428305
2-oxo-2-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)acetic acid
CID 117359601
(3-cyano-4-imino-2-oxopentyl) 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 7809440
2,3-dihydroxy-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile
CID 171871224
N-prop-2-ynyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 18109932
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 18206397
[(1S,2S)-2-cyanocyclopentyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 124885433
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 110336948
3-oxobutan-2-yl 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 46792554
N-pentan-3-yl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 46560236
[(2S)-1-amino-1-oxopropan-2-yl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 7404453

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-difluorobenzoyl)-3-oxo-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile?
The IUPAC name of (2R)-2-(3,4-difluorobenzoyl)-3-oxo-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile (CID 98472758) is (2R)-2-(3,4-difluorobenzoyl)-3-oxo-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile.
What is the SMILES notation for (2R)-2-(3,4-difluorobenzoyl)-3-oxo-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile?
The canonical SMILES for (2R)-2-(3,4-difluorobenzoyl)-3-oxo-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile is N#C[C@@H](C(=O)c1ccc(F)c(F)c1)C(=O)c1ccc2[nH]c3c(c2c1)CCCC3.
What is the InChIKey of (2R)-2-(3,4-difluorobenzoyl)-3-oxo-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile?
The InChIKey is XDPMSRDCDHBYLB-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H16F2N2O2/c23-17-7-5-13(10-18(17)24)22(28)16(11-25)21(27)12-6-8-20-15(9-12)14-3-1-2-4-19(14)26-20/h5-10,16,26H,1-4H2/t16-/m1/s1.
What are the key properties of (2R)-2-(3,4-difluorobenzoyl)-3-oxo-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile?
(2R)-2-(3,4-difluorobenzoyl)-3-oxo-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile has a molecular weight of 378.38 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-difluorobenzoyl)-3-oxo-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile is sourced from PubChem (CID 98472758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).