(3-iodophenyl)-[1-(3-methylbutyl)indol-3-yl]methanone

C20H20INO — CID 170857321

IUPAC(3-iodophenyl)-[1-(3-methylbutyl)indol-3-yl]methanone
SMILESCC(C)CCn1cc(C(=O)c2cccc(I)c2)c2ccccc21
InChIInChI=1S/C20H20INO/c1-14(2)10-11-22-13-18(17-8-3-4-9-19(17)22)20(23)15-6-5-7-16(21)12-15/h3-9,12-14H,10-11H2,1-2H3
InChIKeyMVHGCXQBPYXYOP-UHFFFAOYSA-N
MW417.29 g/mol
LogP5.52
Rot. Bonds5

About (3-iodophenyl)-[1-(3-methylbutyl)indol-3-yl]methanone

(3-iodophenyl)-[1-(3-methylbutyl)indol-3-yl]methanone (PubChem CID 170857321) has the molecular formula C20H20INO and a molecular weight of 417.29 g/mol. Its IUPAC name is (3-iodophenyl)-[1-(3-methylbutyl)indol-3-yl]methanone.

Molecular Properties

Compound Name(3-iodophenyl)-[1-(3-methylbutyl)indol-3-yl]methanone
PubChem CID170857321
Molecular FormulaC20H20INO
Molecular Weight417.29 g/mol
Exact Mass417.06
IUPAC Name(3-iodophenyl)-[1-(3-methylbutyl)indol-3-yl]methanone
SMILESCC(C)CCn1cc(C(=O)c2cccc(I)c2)c2ccccc21
InChIInChI=1S/C20H20INO/c1-14(2)10-11-22-13-18(17-8-3-4-9-19(17)22)20(23)15-6-5-7-16(21)12-15/h3-9,12-14H,10-11H2,1-2H3
InChIKeyMVHGCXQBPYXYOP-UHFFFAOYSA-N
XLogP5.52
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.29
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-fluorophenyl)-[1-(2-methylpropyl)indol-3-yl]methanone
CID 170857242
(1-decylindol-3-yl)-(4-iodophenyl)methanone
CID 170857204
ethyl 1-(3-methylbutyl)-4-oxoquinoline-3-carboxylate
CID 11580110
2-(3-benzoylindol-1-yl)-N-propan-2-ylacetamide
CID 972360
(4-methylphenyl)-[1-(2-methylpropyl)indol-3-yl]methanone
CID 102235826
[1-(5-hydroxyhexyl)indol-3-yl]-naphthalen-1-ylmethanone
CID 117065193
(4-methylphenyl)-(1-propylindol-3-yl)methanone
CID 170857121
[1-[(3S)-3-chloropentyl]indol-3-yl]-naphthalen-1-ylmethanone
CID 125181380
1-(3-iodophenyl)-5-methylhexan-1-one
CID 115795463
(4-iodophenyl)-(1-prop-2-enylindol-3-yl)methanone
CID 170857263
4-[3-[3-[benzyl-[1-[4-(2-methylpropyl)phenyl]ethyl]amino]benzoyl]indol-1-yl]butanoic acid
CID 19024827
(3-chlorophenyl)-(1-pentan-2-ylindol-3-yl)methanone
CID 170857303

Frequently Asked Questions

What is the IUPAC name of (3-iodophenyl)-[1-(3-methylbutyl)indol-3-yl]methanone?
The IUPAC name of (3-iodophenyl)-[1-(3-methylbutyl)indol-3-yl]methanone (CID 170857321) is (3-iodophenyl)-[1-(3-methylbutyl)indol-3-yl]methanone.
What is the SMILES notation for (3-iodophenyl)-[1-(3-methylbutyl)indol-3-yl]methanone?
The canonical SMILES for (3-iodophenyl)-[1-(3-methylbutyl)indol-3-yl]methanone is CC(C)CCn1cc(C(=O)c2cccc(I)c2)c2ccccc21.
What is the InChIKey of (3-iodophenyl)-[1-(3-methylbutyl)indol-3-yl]methanone?
The InChIKey is MVHGCXQBPYXYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20INO/c1-14(2)10-11-22-13-18(17-8-3-4-9-19(17)22)20(23)15-6-5-7-16(21)12-15/h3-9,12-14H,10-11H2,1-2H3.
What are the key properties of (3-iodophenyl)-[1-(3-methylbutyl)indol-3-yl]methanone?
(3-iodophenyl)-[1-(3-methylbutyl)indol-3-yl]methanone has a molecular weight of 417.29 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodophenyl)-[1-(3-methylbutyl)indol-3-yl]methanone is sourced from PubChem (CID 170857321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).