(2-iodophenyl)-(1-pentylindol-3-yl)methanone

C20H20INO — CID 57458891

IUPAC(2-iodophenyl)-(1-pentylindol-3-yl)methanone
SMILESCCCCCn1cc(C(=O)c2ccccc2I)c2ccccc21
InChIInChI=1S/C20H20INO/c1-2-3-8-13-22-14-17(15-9-5-7-12-19(15)22)20(23)16-10-4-6-11-18(16)21/h4-7,9-12,14H,2-3,8,13H2,1H3
InChIKeyGAJBHYUAJOTAEW-UHFFFAOYSA-N
MW417.29 g/mol
LogP5.67
Rot. Bonds6

About (2-iodophenyl)-(1-pentylindol-3-yl)methanone

(2-iodophenyl)-(1-pentylindol-3-yl)methanone (PubChem CID 57458891) has the molecular formula C20H20INO and a molecular weight of 417.29 g/mol. Its IUPAC name is (2-iodophenyl)-(1-pentylindol-3-yl)methanone.

Molecular Properties

Compound Name(2-iodophenyl)-(1-pentylindol-3-yl)methanone
PubChem CID57458891
Molecular FormulaC20H20INO
Molecular Weight417.29 g/mol
Exact Mass417.06
IUPAC Name(2-iodophenyl)-(1-pentylindol-3-yl)methanone
SMILESCCCCCn1cc(C(=O)c2ccccc2I)c2ccccc21
InChIInChI=1S/C20H20INO/c1-2-3-8-13-22-14-17(15-9-5-7-12-19(15)22)20(23)16-10-4-6-11-18(16)21/h4-7,9-12,14H,2-3,8,13H2,1H3
InChIKeyGAJBHYUAJOTAEW-UHFFFAOYSA-N
XLogP5.67
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.29
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-iodophenyl)-(1-pentylindol-3-yl)methanone?
The IUPAC name of (2-iodophenyl)-(1-pentylindol-3-yl)methanone (CID 57458891) is (2-iodophenyl)-(1-pentylindol-3-yl)methanone.
What is the SMILES notation for (2-iodophenyl)-(1-pentylindol-3-yl)methanone?
The canonical SMILES for (2-iodophenyl)-(1-pentylindol-3-yl)methanone is CCCCCn1cc(C(=O)c2ccccc2I)c2ccccc21.
What is the InChIKey of (2-iodophenyl)-(1-pentylindol-3-yl)methanone?
The InChIKey is GAJBHYUAJOTAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20INO/c1-2-3-8-13-22-14-17(15-9-5-7-12-19(15)22)20(23)16-10-4-6-11-18(16)21/h4-7,9-12,14H,2-3,8,13H2,1H3.
What are the key properties of (2-iodophenyl)-(1-pentylindol-3-yl)methanone?
(2-iodophenyl)-(1-pentylindol-3-yl)methanone has a molecular weight of 417.29 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodophenyl)-(1-pentylindol-3-yl)methanone is sourced from PubChem (CID 57458891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).