(5-amino-2-methyl-2,3-dihydroindol-1-yl)-(azepan-1-yl)methanone

C16H23N3O — CID 79152708

IUPAC(5-amino-2-methyl-2,3-dihydroindol-1-yl)-(azepan-1-yl)methanone
SMILESCC1Cc2cc(N)ccc2N1C(=O)N1CCCCCC1
InChIInChI=1S/C16H23N3O/c1-12-10-13-11-14(17)6-7-15(13)19(12)16(20)18-8-4-2-3-5-9-18/h6-7,11-12H,2-5,8-10,17H2,1H3
InChIKeyYNPILVPKHMFUJV-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.02
Rot. Bonds

About (5-amino-2-methyl-2,3-dihydroindol-1-yl)-(azepan-1-yl)methanone

(5-amino-2-methyl-2,3-dihydroindol-1-yl)-(azepan-1-yl)methanone (PubChem CID 79152708) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is (5-amino-2-methyl-2,3-dihydroindol-1-yl)-(azepan-1-yl)methanone.

Molecular Properties

Compound Name(5-amino-2-methyl-2,3-dihydroindol-1-yl)-(azepan-1-yl)methanone
PubChem CID79152708
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name(5-amino-2-methyl-2,3-dihydroindol-1-yl)-(azepan-1-yl)methanone
SMILESCC1Cc2cc(N)ccc2N1C(=O)N1CCCCCC1
InChIInChI=1S/C16H23N3O/c1-12-10-13-11-14(17)6-7-15(13)19(12)16(20)18-8-4-2-3-5-9-18/h6-7,11-12H,2-5,8-10,17H2,1H3
InChIKeyYNPILVPKHMFUJV-UHFFFAOYSA-N
XLogP3.02
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5-amino-2-methyl-2,3-dihydroindol-1-yl)-cyclohexylmethanone
CID 43550187
5-amino-2-methyl-2,3-dihydroindole-1-carboxamide
CID 43551503
(5-amino-2-methyl-2,3-dihydroindol-1-yl)-(2-methylcyclopentyl)methanone
CID 107174842
(5-amino-2-methyl-2,3-dihydroindol-1-yl)-(2,6-dimethylphenyl)methanone
CID 107999893
1-(5-amino-2-methyl-2,3-dihydroindol-1-yl)octan-1-one
CID 43550092
(5-amino-2-methyl-2,3-dihydroindol-1-yl)-(3-hydroxyphenyl)methanone
CID 43550159
(5-amino-2-methyl-2,3-dihydroindol-1-yl)-(5-chlorothiophen-2-yl)methanone
CID 62278189
(5-amino-2-methyl-2,3-dihydroindol-1-yl)-(2-methyloxolan-3-yl)methanone
CID 79751060
1-(5-amino-2-methyl-2,3-dihydroindol-1-yl)-2-(2-methylphenyl)ethanone
CID 43550125
(5-amino-2-methyl-2,3-dihydroindol-1-yl)-(3-ethylthiophen-2-yl)methanone
CID 79985768
(5-amino-2-methyl-2,3-dihydroindol-1-yl)-(2,5-dibromophenyl)methanone
CID 114367699
1-(5-amino-2-methyl-2,3-dihydroindol-1-yl)-2-thiophen-2-ylethanone
CID 43550152

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-methyl-2,3-dihydroindol-1-yl)-(azepan-1-yl)methanone?
The IUPAC name of (5-amino-2-methyl-2,3-dihydroindol-1-yl)-(azepan-1-yl)methanone (CID 79152708) is (5-amino-2-methyl-2,3-dihydroindol-1-yl)-(azepan-1-yl)methanone.
What is the SMILES notation for (5-amino-2-methyl-2,3-dihydroindol-1-yl)-(azepan-1-yl)methanone?
The canonical SMILES for (5-amino-2-methyl-2,3-dihydroindol-1-yl)-(azepan-1-yl)methanone is CC1Cc2cc(N)ccc2N1C(=O)N1CCCCCC1.
What is the InChIKey of (5-amino-2-methyl-2,3-dihydroindol-1-yl)-(azepan-1-yl)methanone?
The InChIKey is YNPILVPKHMFUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-12-10-13-11-14(17)6-7-15(13)19(12)16(20)18-8-4-2-3-5-9-18/h6-7,11-12H,2-5,8-10,17H2,1H3.
What are the key properties of (5-amino-2-methyl-2,3-dihydroindol-1-yl)-(azepan-1-yl)methanone?
(5-amino-2-methyl-2,3-dihydroindol-1-yl)-(azepan-1-yl)methanone has a molecular weight of 273.38 g/mol, XLogP of 3.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-methyl-2,3-dihydroindol-1-yl)-(azepan-1-yl)methanone is sourced from PubChem (CID 79152708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).