(2S)-2-amino-3-(1H-indol-3-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide;hydrochloride

C16H20ClN5O — CID 119956973

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide;hydrochloride
SMILESCl.Cn1cc(CNC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)cn1
InChIInChI=1S/C16H19N5O.ClH/c1-21-10-11(8-20-21)7-19-16(22)14(17)6-12-9-18-15-5-3-2-4-13(12)15;/h2-5,8-10,14,18H,6-7,17H2,1H3,(H,19,22);1H/t14-;/m0./s1
InChIKeySIMOZXYZZFNCOA-UQKRIMTDSA-N
MW333.82 g/mol
LogP1.51
Rot. Bonds5

About (2S)-2-amino-3-(1H-indol-3-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide;hydrochloride

(2S)-2-amino-3-(1H-indol-3-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide;hydrochloride (PubChem CID 119956973) has the molecular formula C16H20ClN5O and a molecular weight of 333.82 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide;hydrochloride
PubChem CID119956973
Molecular FormulaC16H20ClN5O
Molecular Weight333.82 g/mol
Exact Mass333.14
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide;hydrochloride
SMILESCl.Cn1cc(CNC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)cn1
InChIInChI=1S/C16H19N5O.ClH/c1-21-10-11(8-20-21)7-19-16(22)14(17)6-12-9-18-15-5-3-2-4-13(12)15;/h2-5,8-10,14,18H,6-7,17H2,1H3,(H,19,22);1H/t14-;/m0./s1
InChIKeySIMOZXYZZFNCOA-UQKRIMTDSA-N
XLogP1.51
TPSA88.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-(1H-indol-3-yl)-N-[1-(1-methylpyrazol-4-yl)ethyl]propanamide
CID 119957335
2-amino-3-(1H-indol-3-yl)-N-[(4-methylphenyl)methyl]propanamide
CID 57128204
2-amino-3-(1H-indol-3-yl)-N-(1H-pyrrol-3-ylmethyl)propanamide
CID 106384838
(2S)-2-amino-N-(3-amino-3-oxopropyl)-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 119956375
(2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide
CID 138706600
(2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide;hydrochloride
CID 119957671
(2S)-2-amino-3-(1H-indol-3-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide;dihydrochloride
CID 119958028
(2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 91797596
1-(1H-indol-3-yl)-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 19626513
2-amino-N-butyl-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 75973820
(2S)-2-amino-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]pentanamide;hydrochloride
CID 119750202
methyl 2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetate;hydrochloride
CID 91978993

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide;hydrochloride (CID 119956973) is (2S)-2-amino-3-(1H-indol-3-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide;hydrochloride is Cl.Cn1cc(CNC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)cn1.
What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide;hydrochloride?
The InChIKey is SIMOZXYZZFNCOA-UQKRIMTDSA-N. The full InChI is InChI=1S/C16H19N5O.ClH/c1-21-10-11(8-20-21)7-19-16(22)14(17)6-12-9-18-15-5-3-2-4-13(12)15;/h2-5,8-10,14,18H,6-7,17H2,1H3,(H,19,22);1H/t14-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide;hydrochloride?
(2S)-2-amino-3-(1H-indol-3-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide;hydrochloride has a molecular weight of 333.82 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-indol-3-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide;hydrochloride is sourced from PubChem (CID 119956973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).