(2S)-2-amino-1-(azocan-1-yl)-3-(1H-indol-3-yl)propan-1-one

C18H25N3O — CID 119955806

IUPAC(2S)-2-amino-1-(azocan-1-yl)-3-(1H-indol-3-yl)propan-1-one
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCCCCC1
InChIInChI=1S/C18H25N3O/c19-16(18(22)21-10-6-2-1-3-7-11-21)12-14-13-20-17-9-5-4-8-15(14)17/h4-5,8-9,13,16,20H,1-3,6-7,10-12,19H2/t16-/m0/s1
InChIKeyRSTFDEFTLUEYQF-INIZCTEOSA-N
MW299.42 g/mol
LogP2.83
Rot. Bonds3

About (2S)-2-amino-1-(azocan-1-yl)-3-(1H-indol-3-yl)propan-1-one

(2S)-2-amino-1-(azocan-1-yl)-3-(1H-indol-3-yl)propan-1-one (PubChem CID 119955806) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is (2S)-2-amino-1-(azocan-1-yl)-3-(1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(azocan-1-yl)-3-(1H-indol-3-yl)propan-1-one
PubChem CID119955806
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name(2S)-2-amino-1-(azocan-1-yl)-3-(1H-indol-3-yl)propan-1-one
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCCCCC1
InChIInChI=1S/C18H25N3O/c19-16(18(22)21-10-6-2-1-3-7-11-21)12-14-13-20-17-9-5-4-8-15(14)17/h4-5,8-9,13,16,20H,1-3,6-7,10-12,19H2/t16-/m0/s1
InChIKeyRSTFDEFTLUEYQF-INIZCTEOSA-N
XLogP2.83
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-3-(1H-indol-3-yl)-1-piperidin-1-ylpropan-1-one
CID 770507
(2S)-2-amino-3-(1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 22691497
(2S)-2-amino-3-(1H-indol-3-yl)-1-(4-propan-2-ylazepan-1-yl)propan-1-one;hydrochloride
CID 119957426
(2S)-2-amino-3-(1H-indol-3-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 119958014
1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 119956056
(2S)-2-amino-1-(4-ethylpiperidin-1-yl)-3-(1H-indol-3-yl)propan-1-one;hydrochloride
CID 119956827
(2S)-2-amino-3-(1H-indol-3-yl)-1-(3-methoxypiperidin-1-yl)propan-1-one
CID 119956655
(2S)-2-amino-3-(1H-indol-3-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)propanamide
CID 119956280
(2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 107217230
(2S)-2-amino-3-(1H-indol-3-yl)-1-[4-(2-methoxyacetyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119956430
(2S)-2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride
CID 119957177
(2R)-2-amino-3-(1H-indol-3-yl)-N-piperidin-1-ylpropanamide
CID 104910969

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(azocan-1-yl)-3-(1H-indol-3-yl)propan-1-one?
The IUPAC name of (2S)-2-amino-1-(azocan-1-yl)-3-(1H-indol-3-yl)propan-1-one (CID 119955806) is (2S)-2-amino-1-(azocan-1-yl)-3-(1H-indol-3-yl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(azocan-1-yl)-3-(1H-indol-3-yl)propan-1-one?
The canonical SMILES for (2S)-2-amino-1-(azocan-1-yl)-3-(1H-indol-3-yl)propan-1-one is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCCCCC1.
What is the InChIKey of (2S)-2-amino-1-(azocan-1-yl)-3-(1H-indol-3-yl)propan-1-one?
The InChIKey is RSTFDEFTLUEYQF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25N3O/c19-16(18(22)21-10-6-2-1-3-7-11-21)12-14-13-20-17-9-5-4-8-15(14)17/h4-5,8-9,13,16,20H,1-3,6-7,10-12,19H2/t16-/m0/s1.
What are the key properties of (2S)-2-amino-1-(azocan-1-yl)-3-(1H-indol-3-yl)propan-1-one?
(2S)-2-amino-1-(azocan-1-yl)-3-(1H-indol-3-yl)propan-1-one has a molecular weight of 299.42 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(azocan-1-yl)-3-(1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 119955806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).