(2R)-2-amino-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-(1H-indol-3-yl)propanamide;dihydrochloride

C21H24Cl3N5O — CID 154912209

IUPAC(2R)-2-amino-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-(1H-indol-3-yl)propanamide;dihydrochloride
SMILESCl.Cl.N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCc1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C21H22ClN5O.2ClH/c22-14-7-8-18-19(11-14)27-20(26-18)6-3-9-24-21(28)16(23)10-13-12-25-17-5-2-1-4-15(13)17;;/h1-2,4-5,7-8,11-12,16,25H,3,6,9-10,23H2,(H,24,28)(H,26,27);2*1H/t16-;;/m1../s1
InChIKeyKAEJHZUNOAUICB-GGMCWBHBSA-N
MW468.82 g/mol
LogP4.16
Rot. Bonds7

About (2R)-2-amino-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-(1H-indol-3-yl)propanamide;dihydrochloride

(2R)-2-amino-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-(1H-indol-3-yl)propanamide;dihydrochloride (PubChem CID 154912209) has the molecular formula C21H24Cl3N5O and a molecular weight of 468.82 g/mol. Its IUPAC name is (2R)-2-amino-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-(1H-indol-3-yl)propanamide;dihydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-(1H-indol-3-yl)propanamide;dihydrochloride
PubChem CID154912209
Molecular FormulaC21H24Cl3N5O
Molecular Weight468.82 g/mol
Exact Mass467.10
IUPAC Name(2R)-2-amino-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-(1H-indol-3-yl)propanamide;dihydrochloride
SMILESCl.Cl.N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCc1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C21H22ClN5O.2ClH/c22-14-7-8-18-19(11-14)27-20(26-18)6-3-9-24-21(28)16(23)10-13-12-25-17-5-2-1-4-15(13)17;;/h1-2,4-5,7-8,11-12,16,25H,3,6,9-10,23H2,(H,24,28)(H,26,27);2*1H/t16-;;/m1../s1
InChIKeyKAEJHZUNOAUICB-GGMCWBHBSA-N
XLogP4.16
TPSA99.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.82
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide
CID 138706600
2-amino-N-butyl-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 75973820
(2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]propanamide;hydrochloride
CID 154902362
2-amino-N-(5-hydroxypentyl)-3-(1H-indol-3-yl)propanamide
CID 107317776
5-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]pentylcarbamic acid
CID 91013760
(2R)-2-amino-N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1H-indol-3-yl)propanamide;dihydrochloride
CID 155520207
(2S)-2-amino-N-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-3-(1H-indol-3-yl)propanamide;dihydrochloride
CID 155554767
2-amino-N-(4-hydroxypentyl)-3-(1H-indol-3-yl)propanamide
CID 106134655
(2S)-2-amino-N-(4-hydroxypentyl)-3-(1H-indol-3-yl)propanamide
CID 106134610
(2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methylsulfinylpropyl)propanamide
CID 103827627
(2S)-2-amino-N-(3-amino-3-oxopropyl)-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 119956375
N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylpropanamide
CID 2140210

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-(1H-indol-3-yl)propanamide;dihydrochloride?
The IUPAC name of (2R)-2-amino-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-(1H-indol-3-yl)propanamide;dihydrochloride (CID 154912209) is (2R)-2-amino-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-(1H-indol-3-yl)propanamide;dihydrochloride.
What is the SMILES notation for (2R)-2-amino-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-(1H-indol-3-yl)propanamide;dihydrochloride?
The canonical SMILES for (2R)-2-amino-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-(1H-indol-3-yl)propanamide;dihydrochloride is Cl.Cl.N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCc1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of (2R)-2-amino-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-(1H-indol-3-yl)propanamide;dihydrochloride?
The InChIKey is KAEJHZUNOAUICB-GGMCWBHBSA-N. The full InChI is InChI=1S/C21H22ClN5O.2ClH/c22-14-7-8-18-19(11-14)27-20(26-18)6-3-9-24-21(28)16(23)10-13-12-25-17-5-2-1-4-15(13)17;;/h1-2,4-5,7-8,11-12,16,25H,3,6,9-10,23H2,(H,24,28)(H,26,27);2*1H/t16-;;/m1../s1.
What are the key properties of (2R)-2-amino-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-(1H-indol-3-yl)propanamide;dihydrochloride?
(2R)-2-amino-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-(1H-indol-3-yl)propanamide;dihydrochloride has a molecular weight of 468.82 g/mol, XLogP of 4.16, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-(1H-indol-3-yl)propanamide;dihydrochloride is sourced from PubChem (CID 154912209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).