1-[5-(4-aminobutyl)-2-methyl-2,3-dihydroindol-1-yl]-3-cyclohexylpropan-1-one

C22H34N2O — CID 82260067

IUPAC1-[5-(4-aminobutyl)-2-methyl-2,3-dihydroindol-1-yl]-3-cyclohexylpropan-1-one
SMILESCC1Cc2cc(CCCCN)ccc2N1C(=O)CCC1CCCCC1
InChIInChI=1S/C22H34N2O/c1-17-15-20-16-19(9-5-6-14-23)10-12-21(20)24(17)22(25)13-11-18-7-3-2-4-8-18/h10,12,16-18H,2-9,11,13-15,23H2,1H3
InChIKeyDNGLKLZFIOTYIV-UHFFFAOYSA-N
MW342.53 g/mol
LogP4.61
Rot. Bonds7

About 1-[5-(4-aminobutyl)-2-methyl-2,3-dihydroindol-1-yl]-3-cyclohexylpropan-1-one

1-[5-(4-aminobutyl)-2-methyl-2,3-dihydroindol-1-yl]-3-cyclohexylpropan-1-one (PubChem CID 82260067) has the molecular formula C22H34N2O and a molecular weight of 342.53 g/mol. Its IUPAC name is 1-[5-(4-aminobutyl)-2-methyl-2,3-dihydroindol-1-yl]-3-cyclohexylpropan-1-one.

Molecular Properties

Compound Name1-[5-(4-aminobutyl)-2-methyl-2,3-dihydroindol-1-yl]-3-cyclohexylpropan-1-one
PubChem CID82260067
Molecular FormulaC22H34N2O
Molecular Weight342.53 g/mol
Exact Mass342.27
IUPAC Name1-[5-(4-aminobutyl)-2-methyl-2,3-dihydroindol-1-yl]-3-cyclohexylpropan-1-one
SMILESCC1Cc2cc(CCCCN)ccc2N1C(=O)CCC1CCCCC1
InChIInChI=1S/C22H34N2O/c1-17-15-20-16-19(9-5-6-14-23)10-12-21(20)24(17)22(25)13-11-18-7-3-2-4-8-18/h10,12,16-18H,2-9,11,13-15,23H2,1H3
InChIKeyDNGLKLZFIOTYIV-UHFFFAOYSA-N
XLogP4.61
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[1-(3-cyclohexylpropanoyl)-2-methyl-2,3-dihydroindol-5-yl]pentanoic acid
CID 82260180
5-[2-methyl-1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]pentanoic acid
CID 82260173
1-[6-(4-aminobutyl)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one
CID 82260070
methyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)butanoate
CID 82350336
1-[2-(1-butanoyl-2-methyl-2,3-dihydroindol-5-yl)ethyl]piperidine-3-carboxylic acid
CID 82260393
[6-(4-aminobutyl)-3,4-dihydro-2H-quinolin-1-yl]-(4-butylcyclohexyl)methanone
CID 82260079
[5-(2-bromoethyl)-2-methyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone
CID 82259192
1-(5-amino-2-methyl-2,3-dihydroindol-1-yl)octan-1-one
CID 43550092
1-[5-(2-chloroethyl)-2-methyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone
CID 82260529
[5-(2-amino-4-methylpentyl)-2-methyl-2,3-dihydroindol-1-yl]-cyclohexylmethanone
CID 82259947
1-[6-(2-bromo-2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]-3-cyclohexylpropan-1-one
CID 82259604
3-(4-chlorophenyl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 100589425

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-aminobutyl)-2-methyl-2,3-dihydroindol-1-yl]-3-cyclohexylpropan-1-one?
The IUPAC name of 1-[5-(4-aminobutyl)-2-methyl-2,3-dihydroindol-1-yl]-3-cyclohexylpropan-1-one (CID 82260067) is 1-[5-(4-aminobutyl)-2-methyl-2,3-dihydroindol-1-yl]-3-cyclohexylpropan-1-one.
What is the SMILES notation for 1-[5-(4-aminobutyl)-2-methyl-2,3-dihydroindol-1-yl]-3-cyclohexylpropan-1-one?
The canonical SMILES for 1-[5-(4-aminobutyl)-2-methyl-2,3-dihydroindol-1-yl]-3-cyclohexylpropan-1-one is CC1Cc2cc(CCCCN)ccc2N1C(=O)CCC1CCCCC1.
What is the InChIKey of 1-[5-(4-aminobutyl)-2-methyl-2,3-dihydroindol-1-yl]-3-cyclohexylpropan-1-one?
The InChIKey is DNGLKLZFIOTYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O/c1-17-15-20-16-19(9-5-6-14-23)10-12-21(20)24(17)22(25)13-11-18-7-3-2-4-8-18/h10,12,16-18H,2-9,11,13-15,23H2,1H3.
What are the key properties of 1-[5-(4-aminobutyl)-2-methyl-2,3-dihydroindol-1-yl]-3-cyclohexylpropan-1-one?
1-[5-(4-aminobutyl)-2-methyl-2,3-dihydroindol-1-yl]-3-cyclohexylpropan-1-one has a molecular weight of 342.53 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-aminobutyl)-2-methyl-2,3-dihydroindol-1-yl]-3-cyclohexylpropan-1-one is sourced from PubChem (CID 82260067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).