(2-iodophenyl)-[1-[(3R)-1-methylazepan-3-yl]indol-3-yl]methanone

C22H23IN2O — CID 124518631

IUPAC(2-iodophenyl)-[1-[(3R)-1-methylazepan-3-yl]indol-3-yl]methanone
SMILESCN1CCCC[C@@H](n2cc(C(=O)c3ccccc3I)c3ccccc32)C1
InChIInChI=1S/C22H23IN2O/c1-24-13-7-6-8-16(14-24)25-15-19(17-9-3-5-12-21(17)25)22(26)18-10-2-4-11-20(18)23/h2-5,9-12,15-16H,6-8,13-14H2,1H3/t16-/m1/s1
InChIKeyGSXZMBIYSUZVEW-MRXNPFEDSA-N
MW458.34 g/mol
LogP5.13
Rot. Bonds3

About (2-iodophenyl)-[1-[(3R)-1-methylazepan-3-yl]indol-3-yl]methanone

(2-iodophenyl)-[1-[(3R)-1-methylazepan-3-yl]indol-3-yl]methanone (PubChem CID 124518631) has the molecular formula C22H23IN2O and a molecular weight of 458.34 g/mol. Its IUPAC name is (2-iodophenyl)-[1-[(3R)-1-methylazepan-3-yl]indol-3-yl]methanone.

Molecular Properties

Compound Name(2-iodophenyl)-[1-[(3R)-1-methylazepan-3-yl]indol-3-yl]methanone
PubChem CID124518631
Molecular FormulaC22H23IN2O
Molecular Weight458.34 g/mol
Exact Mass458.09
IUPAC Name(2-iodophenyl)-[1-[(3R)-1-methylazepan-3-yl]indol-3-yl]methanone
SMILESCN1CCCC[C@@H](n2cc(C(=O)c3ccccc3I)c3ccccc32)C1
InChIInChI=1S/C22H23IN2O/c1-24-13-7-6-8-16(14-24)25-15-19(17-9-3-5-12-21(17)25)22(26)18-10-2-4-11-20(18)23/h2-5,9-12,15-16H,6-8,13-14H2,1H3/t16-/m1/s1
InChIKeyGSXZMBIYSUZVEW-MRXNPFEDSA-N
XLogP5.13
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.34
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-iodophenyl)-[1-[[(2S)-1-methylpiperidin-2-yl]methyl]indol-3-yl]methanone
CID 11612272
1-[(5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]indole-3-carboxylic acid
CID 68762000
1-(1-methylpiperidin-3-yl)benzimidazole-4-carboxylic acid
CID 115543201
(2-iodophenyl)-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
CID 78992348
(4-bromonaphthalen-1-yl)-[1-[(1-methylpiperidin-2-yl)methyl]indol-3-yl]methanone
CID 11619558
1-[1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]-4-oxoquinoline-3-carboxylic acid
CID 175896057
2-[1-[(1R,5S)-9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl]indol-3-yl]-2-oxoacetamide
CID 90266735
(4-cyclopentylpiperazin-1-yl)-(2-iodophenyl)methanone
CID 60735523
[1-[(1-methylpiperidin-2-yl)methyl]indol-3-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 170857353
1-cyclopropyl-3-methylsulfanylindole
CID 174184058
ethyl 2-amino-3-(1-cyclopentylindol-3-yl)propanoate
CID 170885671
1-(9-methyl-3-thia-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide
CID 67859526

Frequently Asked Questions

What is the IUPAC name of (2-iodophenyl)-[1-[(3R)-1-methylazepan-3-yl]indol-3-yl]methanone?
The IUPAC name of (2-iodophenyl)-[1-[(3R)-1-methylazepan-3-yl]indol-3-yl]methanone (CID 124518631) is (2-iodophenyl)-[1-[(3R)-1-methylazepan-3-yl]indol-3-yl]methanone.
What is the SMILES notation for (2-iodophenyl)-[1-[(3R)-1-methylazepan-3-yl]indol-3-yl]methanone?
The canonical SMILES for (2-iodophenyl)-[1-[(3R)-1-methylazepan-3-yl]indol-3-yl]methanone is CN1CCCC[C@@H](n2cc(C(=O)c3ccccc3I)c3ccccc32)C1.
What is the InChIKey of (2-iodophenyl)-[1-[(3R)-1-methylazepan-3-yl]indol-3-yl]methanone?
The InChIKey is GSXZMBIYSUZVEW-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23IN2O/c1-24-13-7-6-8-16(14-24)25-15-19(17-9-3-5-12-21(17)25)22(26)18-10-2-4-11-20(18)23/h2-5,9-12,15-16H,6-8,13-14H2,1H3/t16-/m1/s1.
What are the key properties of (2-iodophenyl)-[1-[(3R)-1-methylazepan-3-yl]indol-3-yl]methanone?
(2-iodophenyl)-[1-[(3R)-1-methylazepan-3-yl]indol-3-yl]methanone has a molecular weight of 458.34 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodophenyl)-[1-[(3R)-1-methylazepan-3-yl]indol-3-yl]methanone is sourced from PubChem (CID 124518631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).