1-(1H-indol-2-yl)-2-(iodoamino)-4-methylpentan-3-one

C14H17IN2O — CID 176556183

IUPAC1-(1H-indol-2-yl)-2-(iodoamino)-4-methylpentan-3-one
SMILESCC(C)C(=O)C(Cc1cc2ccccc2[nH]1)NI
InChIInChI=1S/C14H17IN2O/c1-9(2)14(18)13(17-15)8-11-7-10-5-3-4-6-12(10)16-11/h3-7,9,13,16-17H,8H2,1-2H3
InChIKeyWVICDTQUGJVWDK-UHFFFAOYSA-N
MW356.21 g/mol
LogP3.24
Rot. Bonds5

About 1-(1H-indol-2-yl)-2-(iodoamino)-4-methylpentan-3-one

1-(1H-indol-2-yl)-2-(iodoamino)-4-methylpentan-3-one (PubChem CID 176556183) has the molecular formula C14H17IN2O and a molecular weight of 356.21 g/mol. Its IUPAC name is 1-(1H-indol-2-yl)-2-(iodoamino)-4-methylpentan-3-one.

Molecular Properties

Compound Name1-(1H-indol-2-yl)-2-(iodoamino)-4-methylpentan-3-one
PubChem CID176556183
Molecular FormulaC14H17IN2O
Molecular Weight356.21 g/mol
Exact Mass356.04
IUPAC Name1-(1H-indol-2-yl)-2-(iodoamino)-4-methylpentan-3-one
SMILESCC(C)C(=O)C(Cc1cc2ccccc2[nH]1)NI
InChIInChI=1S/C14H17IN2O/c1-9(2)14(18)13(17-15)8-11-7-10-5-3-4-6-12(10)16-11/h3-7,9,13,16-17H,8H2,1-2H3
InChIKeyWVICDTQUGJVWDK-UHFFFAOYSA-N
XLogP3.24
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-indol-2-yl)-2-methylpropanoic acid
CID 22476899
dimethyl 2-(1H-indol-2-ylmethyl)propanedioate
CID 132519173
(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-2-yl)propanoic acid
CID 14678463
N-(1-hydroxy-3-phenylpropan-2-yl)-3-(1H-indol-2-yl)-2-methylpropanamide
CID 19047777
2-azaniumyl-3-(1H-indol-2-yl)propanoate
CID 23278059
1-[2-(1H-indol-2-yl)ethyl]-3-propan-2-ylurea
CID 75385727
3-[2-(1H-indol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid
CID 122065768
methyl (2S)-2-[2-(1H-indol-2-yl)ethylamino]butanoate
CID 124625235
2-(2,3,3-trimethylbutyl)-1H-indole
CID 23522829
4-(1H-indol-2-yl)butan-2-one
CID 10954278
N-[2-(1H-indol-2-yl)ethyl]acetamide
CID 10465460
ethanol;2-(1H-indol-2-yl)acetic acid
CID 157082351

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-2-yl)-2-(iodoamino)-4-methylpentan-3-one?
The IUPAC name of 1-(1H-indol-2-yl)-2-(iodoamino)-4-methylpentan-3-one (CID 176556183) is 1-(1H-indol-2-yl)-2-(iodoamino)-4-methylpentan-3-one.
What is the SMILES notation for 1-(1H-indol-2-yl)-2-(iodoamino)-4-methylpentan-3-one?
The canonical SMILES for 1-(1H-indol-2-yl)-2-(iodoamino)-4-methylpentan-3-one is CC(C)C(=O)C(Cc1cc2ccccc2[nH]1)NI.
What is the InChIKey of 1-(1H-indol-2-yl)-2-(iodoamino)-4-methylpentan-3-one?
The InChIKey is WVICDTQUGJVWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN2O/c1-9(2)14(18)13(17-15)8-11-7-10-5-3-4-6-12(10)16-11/h3-7,9,13,16-17H,8H2,1-2H3.
What are the key properties of 1-(1H-indol-2-yl)-2-(iodoamino)-4-methylpentan-3-one?
1-(1H-indol-2-yl)-2-(iodoamino)-4-methylpentan-3-one has a molecular weight of 356.21 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-2-yl)-2-(iodoamino)-4-methylpentan-3-one is sourced from PubChem (CID 176556183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).