(2S)-2-amino-3-(1H-indol-3-yl)-1-(4-propan-2-ylazepan-1-yl)propan-1-one;hydrochloride

C20H30ClN3O — CID 119957426

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)-1-(4-propan-2-ylazepan-1-yl)propan-1-one;hydrochloride
SMILESCC(C)C1CCCN(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)CC1.Cl
InChIInChI=1S/C20H29N3O.ClH/c1-14(2)15-6-5-10-23(11-9-15)20(24)18(21)12-16-13-22-19-8-4-3-7-17(16)19;/h3-4,7-8,13-15,18,22H,5-6,9-12,21H2,1-2H3;1H/t15?,18-;/m0./s1
InChIKeyLLRKVHQAWMFCPJ-PBCDJRLTSA-N
MW363.93 g/mol
LogP3.74
Rot. Bonds4

About (2S)-2-amino-3-(1H-indol-3-yl)-1-(4-propan-2-ylazepan-1-yl)propan-1-one;hydrochloride

(2S)-2-amino-3-(1H-indol-3-yl)-1-(4-propan-2-ylazepan-1-yl)propan-1-one;hydrochloride (PubChem CID 119957426) has the molecular formula C20H30ClN3O and a molecular weight of 363.93 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)-1-(4-propan-2-ylazepan-1-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)-1-(4-propan-2-ylazepan-1-yl)propan-1-one;hydrochloride
PubChem CID119957426
Molecular FormulaC20H30ClN3O
Molecular Weight363.93 g/mol
Exact Mass363.21
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)-1-(4-propan-2-ylazepan-1-yl)propan-1-one;hydrochloride
SMILESCC(C)C1CCCN(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)CC1.Cl
InChIInChI=1S/C20H29N3O.ClH/c1-14(2)15-6-5-10-23(11-9-15)20(24)18(21)12-16-13-22-19-8-4-3-7-17(16)19;/h3-4,7-8,13-15,18,22H,5-6,9-12,21H2,1-2H3;1H/t15?,18-;/m0./s1
InChIKeyLLRKVHQAWMFCPJ-PBCDJRLTSA-N
XLogP3.74
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.93
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride
CID 119957177
(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-(4-methylpiperidin-1-yl)propan-1-one
CID 22691497
(2S)-2-amino-3-(1H-indol-3-yl)-1-piperidin-1-ylpropan-1-one
CID 770507
(2S)-2-amino-1-(azocan-1-yl)-3-(1H-indol-3-yl)propan-1-one
CID 119955806
(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)-1-[3-(methoxymethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119957336
N-[[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]methyl]acetamide;hydrochloride
CID 119956947
1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 119956056
(2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 107217230
methyl (2S)-2-[[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]propanoate
CID 7091644
(2S)-2-amino-3-(1H-indol-3-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 119958014

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-1-(4-propan-2-ylazepan-1-yl)propan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-1-(4-propan-2-ylazepan-1-yl)propan-1-one;hydrochloride (CID 119957426) is (2S)-2-amino-3-(1H-indol-3-yl)-1-(4-propan-2-ylazepan-1-yl)propan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)-1-(4-propan-2-ylazepan-1-yl)propan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)-1-(4-propan-2-ylazepan-1-yl)propan-1-one;hydrochloride is CC(C)C1CCCN(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)CC1.Cl.
What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)-1-(4-propan-2-ylazepan-1-yl)propan-1-one;hydrochloride?
The InChIKey is LLRKVHQAWMFCPJ-PBCDJRLTSA-N. The full InChI is InChI=1S/C20H29N3O.ClH/c1-14(2)15-6-5-10-23(11-9-15)20(24)18(21)12-16-13-22-19-8-4-3-7-17(16)19;/h3-4,7-8,13-15,18,22H,5-6,9-12,21H2,1-2H3;1H/t15?,18-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)-1-(4-propan-2-ylazepan-1-yl)propan-1-one;hydrochloride?
(2S)-2-amino-3-(1H-indol-3-yl)-1-(4-propan-2-ylazepan-1-yl)propan-1-one;hydrochloride has a molecular weight of 363.93 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-indol-3-yl)-1-(4-propan-2-ylazepan-1-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 119957426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).