N-[(1E)-1-chlorobuta-1,3-dienyl]-4-fluoro-1H-indole-2-carboxamide

C13H10ClFN2O — CID 138645375

IUPACN-[(1E)-1-chlorobuta-1,3-dienyl]-4-fluoro-1H-indole-2-carboxamide
SMILESC=C/C=C(/Cl)NC(=O)c1cc2c(F)cccc2[nH]1
InChIInChI=1S/C13H10ClFN2O/c1-2-4-12(14)17-13(18)11-7-8-9(15)5-3-6-10(8)16-11/h2-7,16H,1H2,(H,17,18)/b12-4-
InChIKeyBKOYNSMTGDXNJT-QCDXTXTGSA-N
MW264.69 g/mol
LogP3.30
Rot. Bonds3

About N-[(1E)-1-chlorobuta-1,3-dienyl]-4-fluoro-1H-indole-2-carboxamide

N-[(1E)-1-chlorobuta-1,3-dienyl]-4-fluoro-1H-indole-2-carboxamide (PubChem CID 138645375) has the molecular formula C13H10ClFN2O and a molecular weight of 264.69 g/mol. Its IUPAC name is N-[(1E)-1-chlorobuta-1,3-dienyl]-4-fluoro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(1E)-1-chlorobuta-1,3-dienyl]-4-fluoro-1H-indole-2-carboxamide
PubChem CID138645375
Molecular FormulaC13H10ClFN2O
Molecular Weight264.69 g/mol
Exact Mass264.05
IUPAC NameN-[(1E)-1-chlorobuta-1,3-dienyl]-4-fluoro-1H-indole-2-carboxamide
SMILESC=C/C=C(/Cl)NC(=O)c1cc2c(F)cccc2[nH]1
InChIInChI=1S/C13H10ClFN2O/c1-2-4-12(14)17-13(18)11-7-8-9(15)5-3-6-10(8)16-11/h2-7,16H,1H2,(H,17,18)/b12-4-
InChIKeyBKOYNSMTGDXNJT-QCDXTXTGSA-N
XLogP3.30
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.69
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1E)-1-chlorobuta-1,3-dienyl]-4-fluoro-1H-indole-2-carboxamide?
The IUPAC name of N-[(1E)-1-chlorobuta-1,3-dienyl]-4-fluoro-1H-indole-2-carboxamide (CID 138645375) is N-[(1E)-1-chlorobuta-1,3-dienyl]-4-fluoro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(1E)-1-chlorobuta-1,3-dienyl]-4-fluoro-1H-indole-2-carboxamide?
The canonical SMILES for N-[(1E)-1-chlorobuta-1,3-dienyl]-4-fluoro-1H-indole-2-carboxamide is C=C/C=C(/Cl)NC(=O)c1cc2c(F)cccc2[nH]1.
What is the InChIKey of N-[(1E)-1-chlorobuta-1,3-dienyl]-4-fluoro-1H-indole-2-carboxamide?
The InChIKey is BKOYNSMTGDXNJT-QCDXTXTGSA-N. The full InChI is InChI=1S/C13H10ClFN2O/c1-2-4-12(14)17-13(18)11-7-8-9(15)5-3-6-10(8)16-11/h2-7,16H,1H2,(H,17,18)/b12-4-.
What are the key properties of N-[(1E)-1-chlorobuta-1,3-dienyl]-4-fluoro-1H-indole-2-carboxamide?
N-[(1E)-1-chlorobuta-1,3-dienyl]-4-fluoro-1H-indole-2-carboxamide has a molecular weight of 264.69 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-1-chlorobuta-1,3-dienyl]-4-fluoro-1H-indole-2-carboxamide is sourced from PubChem (CID 138645375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).