(2S)-2-amino-3-(3,4-dichlorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide;dihydrochloride

C17H18Cl4N4O — CID 67197304

IUPAC(2S)-2-amino-3-(3,4-dichlorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)NCc1cnc2[nH]ccc2c1
InChIInChI=1S/C17H16Cl2N4O.2ClH/c18-13-2-1-10(6-14(13)19)7-15(20)17(24)23-9-11-5-12-3-4-21-16(12)22-8-11;;/h1-6,8,15H,7,9,20H2,(H,21,22)(H,23,24);2*1H/t15-;;/m0../s1
InChIKeyALYDHXMDVSFWQV-CKUXDGONSA-N
MW436.17 g/mol
LogP3.90
Rot. Bonds5

About (2S)-2-amino-3-(3,4-dichlorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide;dihydrochloride

(2S)-2-amino-3-(3,4-dichlorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide;dihydrochloride (PubChem CID 67197304) has the molecular formula C17H18Cl4N4O and a molecular weight of 436.17 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dichlorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dichlorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide;dihydrochloride
PubChem CID67197304
Molecular FormulaC17H18Cl4N4O
Molecular Weight436.17 g/mol
Exact Mass434.02
IUPAC Name(2S)-2-amino-3-(3,4-dichlorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)NCc1cnc2[nH]ccc2c1
InChIInChI=1S/C17H16Cl2N4O.2ClH/c18-13-2-1-10(6-14(13)19)7-15(20)17(24)23-9-11-5-12-3-4-21-16(12)22-8-11;;/h1-6,8,15H,7,9,20H2,(H,21,22)(H,23,24);2*1H/t15-;;/m0../s1
InChIKeyALYDHXMDVSFWQV-CKUXDGONSA-N
XLogP3.90
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.17
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-3-(3,4-dichlorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dichlorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-3-(3,4-dichlorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide;dihydrochloride (CID 67197304) is (2S)-2-amino-3-(3,4-dichlorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dichlorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3-(3,4-dichlorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide;dihydrochloride is Cl.Cl.N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)NCc1cnc2[nH]ccc2c1.
What is the InChIKey of (2S)-2-amino-3-(3,4-dichlorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide;dihydrochloride?
The InChIKey is ALYDHXMDVSFWQV-CKUXDGONSA-N. The full InChI is InChI=1S/C17H16Cl2N4O.2ClH/c18-13-2-1-10(6-14(13)19)7-15(20)17(24)23-9-11-5-12-3-4-21-16(12)22-8-11;;/h1-6,8,15H,7,9,20H2,(H,21,22)(H,23,24);2*1H/t15-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-(3,4-dichlorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide;dihydrochloride?
(2S)-2-amino-3-(3,4-dichlorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide;dihydrochloride has a molecular weight of 436.17 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3,4-dichlorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide;dihydrochloride is sourced from PubChem (CID 67197304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).