2-amino-2-[(5-octyl-2,3-dihydroindol-1-yl)methyl]propane-1,3-diol

C20H34N2O2 — CID 46194745

IUPAC2-amino-2-[(5-octyl-2,3-dihydroindol-1-yl)methyl]propane-1,3-diol
SMILESCCCCCCCCc1ccc2c(c1)CCN2CC(N)(CO)CO
InChIInChI=1S/C20H34N2O2/c1-2-3-4-5-6-7-8-17-9-10-19-18(13-17)11-12-22(19)14-20(21,15-23)16-24/h9-10,13,23-24H,2-8,11-12,14-16,21H2,1H3
InChIKeyBHCXQGNHXHEAFU-UHFFFAOYSA-N
MW334.50 g/mol
LogP2.63
Rot. Bonds11

About 2-amino-2-[(5-octyl-2,3-dihydroindol-1-yl)methyl]propane-1,3-diol

2-amino-2-[(5-octyl-2,3-dihydroindol-1-yl)methyl]propane-1,3-diol (PubChem CID 46194745) has the molecular formula C20H34N2O2 and a molecular weight of 334.50 g/mol. Its IUPAC name is 2-amino-2-[(5-octyl-2,3-dihydroindol-1-yl)methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[(5-octyl-2,3-dihydroindol-1-yl)methyl]propane-1,3-diol
PubChem CID46194745
Molecular FormulaC20H34N2O2
Molecular Weight334.50 g/mol
Exact Mass334.26
IUPAC Name2-amino-2-[(5-octyl-2,3-dihydroindol-1-yl)methyl]propane-1,3-diol
SMILESCCCCCCCCc1ccc2c(c1)CCN2CC(N)(CO)CO
InChIInChI=1S/C20H34N2O2/c1-2-3-4-5-6-7-8-17-9-10-19-18(13-17)11-12-22(19)14-20(21,15-23)16-24/h9-10,13,23-24H,2-8,11-12,14-16,21H2,1H3
InChIKeyBHCXQGNHXHEAFU-UHFFFAOYSA-N
XLogP2.63
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-[(4-octyl-2,3-dihydroindol-1-yl)methyl]propane-1,3-diol;2-amino-2-[(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]propane-1,3-diol
CID 161309843
2-amino-2-[[5-[2-(3,4,5-trimethoxyphenyl)ethyl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol
CID 46194743
3-(1-butyl-3,4-dihydro-2H-quinolin-6-yl)propan-1-amine
CID 170867536
2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol
CID 10595435
(1-heptyl-3,4-dihydro-2H-quinolin-6-yl)methanamine
CID 63527146
2-amino-2-[3-(4-heptylphenyl)propyl]propane-1,3-diol;hydrochloride
CID 45264761
2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol;hydrochloride
CID 45261202
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate
CID 46203920
(2S)-2-amino-2-[(7S)-3-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]propan-1-ol
CID 71098235
2-[1-(2-methylpropyl)-2,3-dihydroindol-5-yl]ethanol
CID 115105893
2-amino-2-(2-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propan-1-ol
CID 25018299
acetic acid;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
CID 46207226

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[(5-octyl-2,3-dihydroindol-1-yl)methyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[(5-octyl-2,3-dihydroindol-1-yl)methyl]propane-1,3-diol (CID 46194745) is 2-amino-2-[(5-octyl-2,3-dihydroindol-1-yl)methyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[(5-octyl-2,3-dihydroindol-1-yl)methyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[(5-octyl-2,3-dihydroindol-1-yl)methyl]propane-1,3-diol is CCCCCCCCc1ccc2c(c1)CCN2CC(N)(CO)CO.
What is the InChIKey of 2-amino-2-[(5-octyl-2,3-dihydroindol-1-yl)methyl]propane-1,3-diol?
The InChIKey is BHCXQGNHXHEAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O2/c1-2-3-4-5-6-7-8-17-9-10-19-18(13-17)11-12-22(19)14-20(21,15-23)16-24/h9-10,13,23-24H,2-8,11-12,14-16,21H2,1H3.
What are the key properties of 2-amino-2-[(5-octyl-2,3-dihydroindol-1-yl)methyl]propane-1,3-diol?
2-amino-2-[(5-octyl-2,3-dihydroindol-1-yl)methyl]propane-1,3-diol has a molecular weight of 334.50 g/mol, XLogP of 2.63, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[(5-octyl-2,3-dihydroindol-1-yl)methyl]propane-1,3-diol is sourced from PubChem (CID 46194745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).