ethyl 2-[1-(6-aminohexanoyl)-2,3-dihydroindol-3-yl]acetate

C18H26N2O3 — CID 139389682

IUPACethyl 2-[1-(6-aminohexanoyl)-2,3-dihydroindol-3-yl]acetate
SMILESCCOC(=O)CC1CN(C(=O)CCCCCN)c2ccccc21
InChIInChI=1S/C18H26N2O3/c1-2-23-18(22)12-14-13-20(16-9-6-5-8-15(14)16)17(21)10-4-3-7-11-19/h5-6,8-9,14H,2-4,7,10-13,19H2,1H3
InChIKeyKNMAMPZJUCUQAY-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.59
Rot. Bonds8

About ethyl 2-[1-(6-aminohexanoyl)-2,3-dihydroindol-3-yl]acetate

ethyl 2-[1-(6-aminohexanoyl)-2,3-dihydroindol-3-yl]acetate (PubChem CID 139389682) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is ethyl 2-[1-(6-aminohexanoyl)-2,3-dihydroindol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(6-aminohexanoyl)-2,3-dihydroindol-3-yl]acetate
PubChem CID139389682
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Nameethyl 2-[1-(6-aminohexanoyl)-2,3-dihydroindol-3-yl]acetate
SMILESCCOC(=O)CC1CN(C(=O)CCCCCN)c2ccccc21
InChIInChI=1S/C18H26N2O3/c1-2-23-18(22)12-14-13-20(16-9-6-5-8-15(14)16)17(21)10-4-3-7-11-19/h5-6,8-9,14H,2-4,7,10-13,19H2,1H3
InChIKeyKNMAMPZJUCUQAY-UHFFFAOYSA-N
XLogP2.59
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-pentanoyl-2,3-dihydroindol-3-yl)acetic acid
CID 79024077
1-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]butan-1-one
CID 63235305
1-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]propan-1-one
CID 63235471
1-(3-ethyl-2,3-dihydroindol-1-yl)butan-1-one
CID 71107498
2-[1-(2-aminoacetyl)-2,3-dihydroindol-3-yl]acetic acid
CID 80573375
1-octanoyl-2,3-dihydroindole-3-carboxylic acid
CID 80564889
2-[1-(4-amino-4-methylpentanoyl)-2,3-dihydroindol-3-yl]acetic acid
CID 80572965
1-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 115949470
methyl 2-[1-[2-(4-ethoxyphenyl)acetyl]-2,3-dihydroindol-3-yl]acetate
CID 110672592
2-(1-acetyl-2,3-dihydroindol-3-yl)-N,N-diethylacetamide
CID 110681950
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2-[1-[6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]-2,3-dihydroindol-3-yl]acetate
CID 156629313
methyl 2-[(3S)-1-(4-methylbenzoyl)-2,3-dihydroindol-3-yl]acetate
CID 52904842

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(6-aminohexanoyl)-2,3-dihydroindol-3-yl]acetate?
The IUPAC name of ethyl 2-[1-(6-aminohexanoyl)-2,3-dihydroindol-3-yl]acetate (CID 139389682) is ethyl 2-[1-(6-aminohexanoyl)-2,3-dihydroindol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(6-aminohexanoyl)-2,3-dihydroindol-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-(6-aminohexanoyl)-2,3-dihydroindol-3-yl]acetate is CCOC(=O)CC1CN(C(=O)CCCCCN)c2ccccc21.
What is the InChIKey of ethyl 2-[1-(6-aminohexanoyl)-2,3-dihydroindol-3-yl]acetate?
The InChIKey is KNMAMPZJUCUQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-2-23-18(22)12-14-13-20(16-9-6-5-8-15(14)16)17(21)10-4-3-7-11-19/h5-6,8-9,14H,2-4,7,10-13,19H2,1H3.
What are the key properties of ethyl 2-[1-(6-aminohexanoyl)-2,3-dihydroindol-3-yl]acetate?
ethyl 2-[1-(6-aminohexanoyl)-2,3-dihydroindol-3-yl]acetate has a molecular weight of 318.42 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(6-aminohexanoyl)-2,3-dihydroindol-3-yl]acetate is sourced from PubChem (CID 139389682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).