[2-(3-chloropropoxy)phenyl]-(1H-indol-4-yl)methanone

C18H16ClNO2 — CID 14880470

IUPAC[2-(3-chloropropoxy)phenyl]-(1H-indol-4-yl)methanone
SMILESO=C(c1ccccc1OCCCCl)c1cccc2[nH]ccc12
InChIInChI=1S/C18H16ClNO2/c19-10-4-12-22-17-8-2-1-5-15(17)18(21)14-6-3-7-16-13(14)9-11-20-16/h1-3,5-9,11,20H,4,10,12H2
InChIKeyOQUUSCYQTWAWPP-UHFFFAOYSA-N
MW313.78 g/mol
LogP4.41
Rot. Bonds6

About [2-(3-chloropropoxy)phenyl]-(1H-indol-4-yl)methanone

[2-(3-chloropropoxy)phenyl]-(1H-indol-4-yl)methanone (PubChem CID 14880470) has the molecular formula C18H16ClNO2 and a molecular weight of 313.78 g/mol. Its IUPAC name is [2-(3-chloropropoxy)phenyl]-(1H-indol-4-yl)methanone.

Molecular Properties

Compound Name[2-(3-chloropropoxy)phenyl]-(1H-indol-4-yl)methanone
PubChem CID14880470
Molecular FormulaC18H16ClNO2
Molecular Weight313.78 g/mol
Exact Mass313.09
IUPAC Name[2-(3-chloropropoxy)phenyl]-(1H-indol-4-yl)methanone
SMILESO=C(c1ccccc1OCCCCl)c1cccc2[nH]ccc12
InChIInChI=1S/C18H16ClNO2/c19-10-4-12-22-17-8-2-1-5-15(17)18(21)14-6-3-7-16-13(14)9-11-20-16/h1-3,5-9,11,20H,4,10,12H2
InChIKeyOQUUSCYQTWAWPP-UHFFFAOYSA-N
XLogP4.41
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-[1-(1H-indol-4-yl)ethenyl]phenoxy]propyl]-2-methylpropan-2-amine
CID 19800141
2-(16-chlorohexadecoxy)benzoic acid
CID 56630672
1-[2-(3-amino-2-hydroxypropoxy)phenyl]-2-(1H-indol-4-yl)prop-2-en-1-one
CID 70449638
1H-indole-4-carboxylate
CID 6951562
2-[2-(tert-butylamino)ethoxy]-N-(1H-indol-4-yl)benzamide;hydrochloride
CID 3086997
1H-indole-4-carbohydrazide
CID 43316644
1-(1H-indol-4-yl)prop-2-en-1-one
CID 13333007
methyl 2-(6-chlorohexoxy)benzoate
CID 55053094
[2-(4-hydroxybutoxy)phenyl]-phenylmethanone
CID 166068572
3-(1H-indol-4-yl)-1-[2-[2-(2-methylpropylamino)ethoxy]phenyl]prop-2-en-1-one
CID 57320055
2-hydroxy-3-(1H-indol-4-yloxy)propanoic acid
CID 13116553
2-(16-hydroxyhexadecoxy)benzoic acid
CID 139706131

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloropropoxy)phenyl]-(1H-indol-4-yl)methanone?
The IUPAC name of [2-(3-chloropropoxy)phenyl]-(1H-indol-4-yl)methanone (CID 14880470) is [2-(3-chloropropoxy)phenyl]-(1H-indol-4-yl)methanone.
What is the SMILES notation for [2-(3-chloropropoxy)phenyl]-(1H-indol-4-yl)methanone?
The canonical SMILES for [2-(3-chloropropoxy)phenyl]-(1H-indol-4-yl)methanone is O=C(c1ccccc1OCCCCl)c1cccc2[nH]ccc12.
What is the InChIKey of [2-(3-chloropropoxy)phenyl]-(1H-indol-4-yl)methanone?
The InChIKey is OQUUSCYQTWAWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO2/c19-10-4-12-22-17-8-2-1-5-15(17)18(21)14-6-3-7-16-13(14)9-11-20-16/h1-3,5-9,11,20H,4,10,12H2.
What are the key properties of [2-(3-chloropropoxy)phenyl]-(1H-indol-4-yl)methanone?
[2-(3-chloropropoxy)phenyl]-(1H-indol-4-yl)methanone has a molecular weight of 313.78 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloropropoxy)phenyl]-(1H-indol-4-yl)methanone is sourced from PubChem (CID 14880470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).