(2S)-2-amino-3-(1H-indol-3-yl)-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one;dihydrochloride

C17H21Cl2N5O — CID 154901094

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCc2nc[nH]c2C1
InChIInChI=1S/C17H19N5O.2ClH/c18-13(7-11-8-19-14-4-2-1-3-12(11)14)17(23)22-6-5-15-16(9-22)21-10-20-15;;/h1-4,8,10,13,19H,5-7,9,18H2,(H,20,21);2*1H/t13-;;/m0../s1
InChIKeyCYMJKDDYBXLAJR-GXKRWWSZSA-N
MW382.30 g/mol
LogP2.19
Rot. Bonds3

About (2S)-2-amino-3-(1H-indol-3-yl)-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one;dihydrochloride

(2S)-2-amino-3-(1H-indol-3-yl)-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one;dihydrochloride (PubChem CID 154901094) has the molecular formula C17H21Cl2N5O and a molecular weight of 382.30 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one;dihydrochloride
PubChem CID154901094
Molecular FormulaC17H21Cl2N5O
Molecular Weight382.30 g/mol
Exact Mass381.11
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCc2nc[nH]c2C1
InChIInChI=1S/C17H19N5O.2ClH/c18-13(7-11-8-19-14-4-2-1-3-12(11)14)17(23)22-6-5-15-16(9-22)21-10-20-15;;/h1-4,8,10,13,19H,5-7,9,18H2,(H,20,21);2*1H/t13-;;/m0../s1
InChIKeyCYMJKDDYBXLAJR-GXKRWWSZSA-N
XLogP2.19
TPSA90.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 75098577
(2S)-2-amino-3-(1H-indol-3-yl)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 106313879
(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-piperidin-1-ylpropan-1-one
CID 770507
3-amino-4-oxo-4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)butanoic acid
CID 22556950
(2R)-2-amino-3-(1H-indol-3-yl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 104921233
(2S)-2-amino-3-(1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 22691497
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CID 119956827
(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
(2S)-2-amino-1-(3,3-diethylpyrrolidin-1-yl)-3-(1H-indol-3-yl)propan-1-one;hydrochloride
CID 119957351

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one;dihydrochloride (CID 154901094) is (2S)-2-amino-3-(1H-indol-3-yl)-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one;dihydrochloride is Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCc2nc[nH]c2C1.
What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one;dihydrochloride?
The InChIKey is CYMJKDDYBXLAJR-GXKRWWSZSA-N. The full InChI is InChI=1S/C17H19N5O.2ClH/c18-13(7-11-8-19-14-4-2-1-3-12(11)14)17(23)22-6-5-15-16(9-22)21-10-20-15;;/h1-4,8,10,13,19H,5-7,9,18H2,(H,20,21);2*1H/t13-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one;dihydrochloride?
(2S)-2-amino-3-(1H-indol-3-yl)-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one;dihydrochloride has a molecular weight of 382.30 g/mol, XLogP of 2.19, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-indol-3-yl)-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one;dihydrochloride is sourced from PubChem (CID 154901094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).