2-amino-2-(1H-indol-3-ylmethyl)octanoic acid;dihydrochloride

C17H26Cl2N2O2 — CID 174428555

IUPAC2-amino-2-(1H-indol-3-ylmethyl)octanoic acid;dihydrochloride
SMILESCCCCCCC(N)(Cc1c[nH]c2ccccc12)C(=O)O.Cl.Cl
InChIInChI=1S/C17H24N2O2.2ClH/c1-2-3-4-7-10-17(18,16(20)21)11-13-12-19-15-9-6-5-8-14(13)15;;/h5-6,8-9,12,19H,2-4,7,10-11,18H2,1H3,(H,20,21);2*1H
InChIKeyCQELRJFQKDKQER-UHFFFAOYSA-N
MW361.31 g/mol
LogP4.31
Rot. Bonds8

About 2-amino-2-(1H-indol-3-ylmethyl)octanoic acid;dihydrochloride

2-amino-2-(1H-indol-3-ylmethyl)octanoic acid;dihydrochloride (PubChem CID 174428555) has the molecular formula C17H26Cl2N2O2 and a molecular weight of 361.31 g/mol. Its IUPAC name is 2-amino-2-(1H-indol-3-ylmethyl)octanoic acid;dihydrochloride.

Molecular Properties

Compound Name2-amino-2-(1H-indol-3-ylmethyl)octanoic acid;dihydrochloride
PubChem CID174428555
Molecular FormulaC17H26Cl2N2O2
Molecular Weight361.31 g/mol
Exact Mass360.14
IUPAC Name2-amino-2-(1H-indol-3-ylmethyl)octanoic acid;dihydrochloride
SMILESCCCCCCC(N)(Cc1c[nH]c2ccccc12)C(=O)O.Cl.Cl
InChIInChI=1S/C17H24N2O2.2ClH/c1-2-3-4-7-10-17(18,16(20)21)11-13-12-19-15-9-6-5-8-14(13)15;;/h5-6,8-9,12,19H,2-4,7,10-11,18H2,1H3,(H,20,21);2*1H
InChIKeyCQELRJFQKDKQER-UHFFFAOYSA-N
XLogP4.31
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-2-[(dimethylamino)methyl]-3-(1H-indol-3-yl)propanoic acid
CID 70101978
3-amino-3-(1H-indol-3-yl)nonanoic acid;dihydrochloride
CID 174428553
3-(2,2-dimethylhexyl)-1H-indole
CID 70819800
2-amino-2-[(2-phenylphenyl)methyl]heptanoic acid
CID 174600110
2,4-diamino-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid
CID 21116792
diethyl 2-amino-2-(1H-indol-3-ylmethyl)propanedioate
CID 14315603
3-heptyl-1H-indole
CID 15360907
N-[1-(1H-indol-3-yl)-2-methylpropan-2-yl]pentanamide
CID 113086286
1H-indol-3-ol;octadecanoic acid
CID 22916327
benzene;2-(dimethylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
CID 174391418
[2-carboxy-1-(1H-indol-3-yl)propan-2-yl]-trimethylazanium
CID 91357862
2-ethoxycarbonyl-2-(1H-indol-3-ylmethyl)butanedioic acid
CID 10313865

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(1H-indol-3-ylmethyl)octanoic acid;dihydrochloride?
The IUPAC name of 2-amino-2-(1H-indol-3-ylmethyl)octanoic acid;dihydrochloride (CID 174428555) is 2-amino-2-(1H-indol-3-ylmethyl)octanoic acid;dihydrochloride.
What is the SMILES notation for 2-amino-2-(1H-indol-3-ylmethyl)octanoic acid;dihydrochloride?
The canonical SMILES for 2-amino-2-(1H-indol-3-ylmethyl)octanoic acid;dihydrochloride is CCCCCCC(N)(Cc1c[nH]c2ccccc12)C(=O)O.Cl.Cl.
What is the InChIKey of 2-amino-2-(1H-indol-3-ylmethyl)octanoic acid;dihydrochloride?
The InChIKey is CQELRJFQKDKQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2.2ClH/c1-2-3-4-7-10-17(18,16(20)21)11-13-12-19-15-9-6-5-8-14(13)15;;/h5-6,8-9,12,19H,2-4,7,10-11,18H2,1H3,(H,20,21);2*1H.
What are the key properties of 2-amino-2-(1H-indol-3-ylmethyl)octanoic acid;dihydrochloride?
2-amino-2-(1H-indol-3-ylmethyl)octanoic acid;dihydrochloride has a molecular weight of 361.31 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(1H-indol-3-ylmethyl)octanoic acid;dihydrochloride is sourced from PubChem (CID 174428555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).