(2E)-2-(3-methylbutylidene)-4,9-dihydro-3H-carbazol-1-one

C17H19NO — CID 6512200

IUPAC(2E)-2-(3-methylbutylidene)-4,9-dihydro-3H-carbazol-1-one
SMILESCC(C)C/C=C1\CCc2c([nH]c3ccccc23)C1=O
InChIInChI=1S/C17H19NO/c1-11(2)7-8-12-9-10-14-13-5-3-4-6-15(13)18-16(14)17(12)19/h3-6,8,11,18H,7,9-10H2,1-2H3/b12-8+
InChIKeyMKSNLUJNFAGPHK-XYOKQWHBSA-N
MW253.34 g/mol
LogP4.27
Rot. Bonds2

About (2E)-2-(3-methylbutylidene)-4,9-dihydro-3H-carbazol-1-one

(2E)-2-(3-methylbutylidene)-4,9-dihydro-3H-carbazol-1-one (PubChem CID 6512200) has the molecular formula C17H19NO and a molecular weight of 253.34 g/mol. Its IUPAC name is (2E)-2-(3-methylbutylidene)-4,9-dihydro-3H-carbazol-1-one.

Molecular Properties

Compound Name(2E)-2-(3-methylbutylidene)-4,9-dihydro-3H-carbazol-1-one
PubChem CID6512200
Molecular FormulaC17H19NO
Molecular Weight253.34 g/mol
Exact Mass253.15
IUPAC Name(2E)-2-(3-methylbutylidene)-4,9-dihydro-3H-carbazol-1-one
SMILESCC(C)C/C=C1\CCc2c([nH]c3ccccc23)C1=O
InChIInChI=1S/C17H19NO/c1-11(2)7-8-12-9-10-14-13-5-3-4-6-15(13)18-16(14)17(12)19/h3-6,8,11,18H,7,9-10H2,1-2H3/b12-8+
InChIKeyMKSNLUJNFAGPHK-XYOKQWHBSA-N
XLogP4.27
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3-methylbutylidene)-4,9-dihydro-3H-carbazol-1-one?
The IUPAC name of (2E)-2-(3-methylbutylidene)-4,9-dihydro-3H-carbazol-1-one (CID 6512200) is (2E)-2-(3-methylbutylidene)-4,9-dihydro-3H-carbazol-1-one.
What is the SMILES notation for (2E)-2-(3-methylbutylidene)-4,9-dihydro-3H-carbazol-1-one?
The canonical SMILES for (2E)-2-(3-methylbutylidene)-4,9-dihydro-3H-carbazol-1-one is CC(C)C/C=C1\CCc2c([nH]c3ccccc23)C1=O.
What is the InChIKey of (2E)-2-(3-methylbutylidene)-4,9-dihydro-3H-carbazol-1-one?
The InChIKey is MKSNLUJNFAGPHK-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H19NO/c1-11(2)7-8-12-9-10-14-13-5-3-4-6-15(13)18-16(14)17(12)19/h3-6,8,11,18H,7,9-10H2,1-2H3/b12-8+.
What are the key properties of (2E)-2-(3-methylbutylidene)-4,9-dihydro-3H-carbazol-1-one?
(2E)-2-(3-methylbutylidene)-4,9-dihydro-3H-carbazol-1-one has a molecular weight of 253.34 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3-methylbutylidene)-4,9-dihydro-3H-carbazol-1-one is sourced from PubChem (CID 6512200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).