1-(7-amino-1H-indol-2-yl)-3,3-dimethylbutan-1-one

C14H18N2O — CID 58192931

IUPAC1-(7-amino-1H-indol-2-yl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)c1cc2cccc(N)c2[nH]1
InChIInChI=1S/C14H18N2O/c1-14(2,3)8-12(17)11-7-9-5-4-6-10(15)13(9)16-11/h4-7,16H,8,15H2,1-3H3
InChIKeyNIQLOKYCAHAQPE-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.37
Rot. Bonds2

About 1-(7-amino-1H-indol-2-yl)-3,3-dimethylbutan-1-one

1-(7-amino-1H-indol-2-yl)-3,3-dimethylbutan-1-one (PubChem CID 58192931) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 1-(7-amino-1H-indol-2-yl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(7-amino-1H-indol-2-yl)-3,3-dimethylbutan-1-one
PubChem CID58192931
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name1-(7-amino-1H-indol-2-yl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)c1cc2cccc(N)c2[nH]1
InChIInChI=1S/C14H18N2O/c1-14(2,3)8-12(17)11-7-9-5-4-6-10(15)13(9)16-11/h4-7,16H,8,15H2,1-3H3
InChIKeyNIQLOKYCAHAQPE-UHFFFAOYSA-N
XLogP3.37
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(7-amino-1H-indol-2-yl)-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(7-amino-1H-indol-2-yl)-3,3-dimethylbutan-1-one (CID 58192931) is 1-(7-amino-1H-indol-2-yl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(7-amino-1H-indol-2-yl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(7-amino-1H-indol-2-yl)-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)c1cc2cccc(N)c2[nH]1.
What is the InChIKey of 1-(7-amino-1H-indol-2-yl)-3,3-dimethylbutan-1-one?
The InChIKey is NIQLOKYCAHAQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-14(2,3)8-12(17)11-7-9-5-4-6-10(15)13(9)16-11/h4-7,16H,8,15H2,1-3H3.
What are the key properties of 1-(7-amino-1H-indol-2-yl)-3,3-dimethylbutan-1-one?
1-(7-amino-1H-indol-2-yl)-3,3-dimethylbutan-1-one has a molecular weight of 230.31 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-amino-1H-indol-2-yl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 58192931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).