(2S)-2,3-diamino-N-[1-(3-methylphenyl)indazol-6-yl]propanamide;dihydrochloride

C17H21Cl2N5O — CID 164800166

IUPAC(2S)-2,3-diamino-N-[1-(3-methylphenyl)indazol-6-yl]propanamide;dihydrochloride
SMILESCc1cccc(-n2ncc3ccc(NC(=O)[C@@H](N)CN)cc32)c1.Cl.Cl
InChIInChI=1S/C17H19N5O.2ClH/c1-11-3-2-4-14(7-11)22-16-8-13(6-5-12(16)10-20-22)21-17(23)15(19)9-18;;/h2-8,10,15H,9,18-19H2,1H3,(H,21,23);2*1H/t15-;;/m0../s1
InChIKeyFRRVAYWZWFCLMD-CKUXDGONSA-N
MW382.30 g/mol
LogP2.40
Rot. Bonds4

About (2S)-2,3-diamino-N-[1-(3-methylphenyl)indazol-6-yl]propanamide;dihydrochloride

(2S)-2,3-diamino-N-[1-(3-methylphenyl)indazol-6-yl]propanamide;dihydrochloride (PubChem CID 164800166) has the molecular formula C17H21Cl2N5O and a molecular weight of 382.30 g/mol. Its IUPAC name is (2S)-2,3-diamino-N-[1-(3-methylphenyl)indazol-6-yl]propanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2,3-diamino-N-[1-(3-methylphenyl)indazol-6-yl]propanamide;dihydrochloride
PubChem CID164800166
Molecular FormulaC17H21Cl2N5O
Molecular Weight382.30 g/mol
Exact Mass381.11
IUPAC Name(2S)-2,3-diamino-N-[1-(3-methylphenyl)indazol-6-yl]propanamide;dihydrochloride
SMILESCc1cccc(-n2ncc3ccc(NC(=O)[C@@H](N)CN)cc32)c1.Cl.Cl
InChIInChI=1S/C17H19N5O.2ClH/c1-11-3-2-4-14(7-11)22-16-8-13(6-5-12(16)10-20-22)21-17(23)15(19)9-18;;/h2-8,10,15H,9,18-19H2,1H3,(H,21,23);2*1H/t15-;;/m0../s1
InChIKeyFRRVAYWZWFCLMD-CKUXDGONSA-N
XLogP2.40
TPSA98.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-diamino-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;dihydrochloride
CID 155214434
(2S,3S)-2-amino-3-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride
CID 164969015
(3S)-3-amino-4-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride
CID 165104205
[(2S)-4-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl] carbamate
CID 175194363
[(2S)-2-amino-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] 3-(4-ethylpiperazin-1-yl)propanoate;methane;sulfane
CID 164994124
2-amino-N-[5-fluoro-1-(3-methylphenyl)indazol-6-yl]-3-hydroxypropanamide;hydrochloride
CID 175207719
tert-butyl N-[1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1,3-dioxobutan-2-yl]carbamate
CID 164980151
tert-butyl N-[(2S,3S)-3-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl]carbamate
CID 155713777
2-amino-N-[3-ethyl-1-(3-methylphenyl)indazol-6-yl]-3-hydroxypropanamide
CID 155214405
(2S)-N-[4-fluoro-1-(3-methylphenyl)indazol-6-yl]-3-hydroxy-2-methylpropanamide
CID 165070582
[(2S)-2-(ethoxycarbonylamino)-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] (E)-2-[(Z)-2-cyclobutylethenyl]but-2-enoate
CID 167122488
2-amino-N-(1-ethylindazol-6-yl)pentanamide;hydrochloride
CID 119305696

Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-diamino-N-[1-(3-methylphenyl)indazol-6-yl]propanamide;dihydrochloride?
The IUPAC name of (2S)-2,3-diamino-N-[1-(3-methylphenyl)indazol-6-yl]propanamide;dihydrochloride (CID 164800166) is (2S)-2,3-diamino-N-[1-(3-methylphenyl)indazol-6-yl]propanamide;dihydrochloride.
What is the SMILES notation for (2S)-2,3-diamino-N-[1-(3-methylphenyl)indazol-6-yl]propanamide;dihydrochloride?
The canonical SMILES for (2S)-2,3-diamino-N-[1-(3-methylphenyl)indazol-6-yl]propanamide;dihydrochloride is Cc1cccc(-n2ncc3ccc(NC(=O)[C@@H](N)CN)cc32)c1.Cl.Cl.
What is the InChIKey of (2S)-2,3-diamino-N-[1-(3-methylphenyl)indazol-6-yl]propanamide;dihydrochloride?
The InChIKey is FRRVAYWZWFCLMD-CKUXDGONSA-N. The full InChI is InChI=1S/C17H19N5O.2ClH/c1-11-3-2-4-14(7-11)22-16-8-13(6-5-12(16)10-20-22)21-17(23)15(19)9-18;;/h2-8,10,15H,9,18-19H2,1H3,(H,21,23);2*1H/t15-;;/m0../s1.
What are the key properties of (2S)-2,3-diamino-N-[1-(3-methylphenyl)indazol-6-yl]propanamide;dihydrochloride?
(2S)-2,3-diamino-N-[1-(3-methylphenyl)indazol-6-yl]propanamide;dihydrochloride has a molecular weight of 382.30 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3-diamino-N-[1-(3-methylphenyl)indazol-6-yl]propanamide;dihydrochloride is sourced from PubChem (CID 164800166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).