(E)-N-[(2S)-1-amino-3-(4-chlorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;dihydrochloride

C19H21Cl3N4O — CID 42635925

IUPAC(E)-N-[(2S)-1-amino-3-(4-chlorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;dihydrochloride
SMILESCl.Cl.NC[C@H](Cc1ccc(Cl)cc1)NC(=O)/C=C/c1c[nH]c2ncccc12
InChIInChI=1S/C19H19ClN4O.2ClH/c20-15-6-3-13(4-7-15)10-16(11-21)24-18(25)8-5-14-12-23-19-17(14)2-1-9-22-19;;/h1-9,12,16H,10-11,21H2,(H,22,23)(H,24,25);2*1H/b8-5+;;/t16-;;/m0../s1
InChIKeyTWHHGXMTEBPWIP-XPKVHMPRSA-N
MW427.76 g/mol
LogP3.76
Rot. Bonds6

About (E)-N-[(2S)-1-amino-3-(4-chlorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;dihydrochloride

(E)-N-[(2S)-1-amino-3-(4-chlorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;dihydrochloride (PubChem CID 42635925) has the molecular formula C19H21Cl3N4O and a molecular weight of 427.76 g/mol. Its IUPAC name is (E)-N-[(2S)-1-amino-3-(4-chlorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;dihydrochloride.

Molecular Properties

Compound Name(E)-N-[(2S)-1-amino-3-(4-chlorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;dihydrochloride
PubChem CID42635925
Molecular FormulaC19H21Cl3N4O
Molecular Weight427.76 g/mol
Exact Mass426.08
IUPAC Name(E)-N-[(2S)-1-amino-3-(4-chlorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;dihydrochloride
SMILESCl.Cl.NC[C@H](Cc1ccc(Cl)cc1)NC(=O)/C=C/c1c[nH]c2ncccc12
InChIInChI=1S/C19H19ClN4O.2ClH/c20-15-6-3-13(4-7-15)10-16(11-21)24-18(25)8-5-14-12-23-19-17(14)2-1-9-22-19;;/h1-9,12,16H,10-11,21H2,(H,22,23)(H,24,25);2*1H/b8-5+;;/t16-;;/m0../s1
InChIKeyTWHHGXMTEBPWIP-XPKVHMPRSA-N
XLogP3.76
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.76
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[(2S)-1-amino-3-(4-chlorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;dihydrochloride with MolForge

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Related Compounds

N-[(2S)-1-amino-3-(4-phenylphenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69014504
(E)-N-[(2S)-1-amino-3-[3-(aminomethyl)phenyl]propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;trihydrochloride
CID 69009605
(E)-N-[(2S)-1-amino-3-naphthalen-2-ylpropan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 42635841
(E)-N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;dihydrochloride
CID 42635931
N-[(2S)-1-amino-3-(2-fluorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69014924
(E)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 42636362
N-(1-phenyl-3-pyrrolidin-1-ylpropan-2-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69012171
tert-butyl N-[(2S)-3-phenyl-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoylamino]propyl]carbamate
CID 69082890
3-[(2R)-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoylamino]propyl]indole-1-carboxamide
CID 91035630
(E)-N-(4-chlorophenyl)-2-cyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 6859436
N-(1-aminohexan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide;hydrochloride
CID 119666826
ethyl (E)-2-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoate
CID 104503426

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-amino-3-(4-chlorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;dihydrochloride?
The IUPAC name of (E)-N-[(2S)-1-amino-3-(4-chlorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;dihydrochloride (CID 42635925) is (E)-N-[(2S)-1-amino-3-(4-chlorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;dihydrochloride.
What is the SMILES notation for (E)-N-[(2S)-1-amino-3-(4-chlorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;dihydrochloride?
The canonical SMILES for (E)-N-[(2S)-1-amino-3-(4-chlorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;dihydrochloride is Cl.Cl.NC[C@H](Cc1ccc(Cl)cc1)NC(=O)/C=C/c1c[nH]c2ncccc12.
What is the InChIKey of (E)-N-[(2S)-1-amino-3-(4-chlorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;dihydrochloride?
The InChIKey is TWHHGXMTEBPWIP-XPKVHMPRSA-N. The full InChI is InChI=1S/C19H19ClN4O.2ClH/c20-15-6-3-13(4-7-15)10-16(11-21)24-18(25)8-5-14-12-23-19-17(14)2-1-9-22-19;;/h1-9,12,16H,10-11,21H2,(H,22,23)(H,24,25);2*1H/b8-5+;;/t16-;;/m0../s1.
What are the key properties of (E)-N-[(2S)-1-amino-3-(4-chlorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;dihydrochloride?
(E)-N-[(2S)-1-amino-3-(4-chlorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;dihydrochloride has a molecular weight of 427.76 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-1-amino-3-(4-chlorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;dihydrochloride is sourced from PubChem (CID 42635925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).