methyl 5-[4-(2-aminopropan-2-yl)phenyl]-1H-indazole-3-carboxylate;dihydrochloride

C18H21Cl2N3O2 — CID 23134641

IUPACmethyl 5-[4-(2-aminopropan-2-yl)phenyl]-1H-indazole-3-carboxylate;dihydrochloride
SMILESCOC(=O)c1n[nH]c2ccc(-c3ccc(C(C)(C)N)cc3)cc12.Cl.Cl
InChIInChI=1S/C18H19N3O2.2ClH/c1-18(2,19)13-7-4-11(5-8-13)12-6-9-15-14(10-12)16(21-20-15)17(22)23-3;;/h4-10H,19H2,1-3H3,(H,20,21);2*1H
InChIKeyNGGJDAPCQIBIIF-UHFFFAOYSA-N
MW382.29 g/mol
LogP4.05
Rot. Bonds3

About methyl 5-[4-(2-aminopropan-2-yl)phenyl]-1H-indazole-3-carboxylate;dihydrochloride

methyl 5-[4-(2-aminopropan-2-yl)phenyl]-1H-indazole-3-carboxylate;dihydrochloride (PubChem CID 23134641) has the molecular formula C18H21Cl2N3O2 and a molecular weight of 382.29 g/mol. Its IUPAC name is methyl 5-[4-(2-aminopropan-2-yl)phenyl]-1H-indazole-3-carboxylate;dihydrochloride.

Molecular Properties

Compound Namemethyl 5-[4-(2-aminopropan-2-yl)phenyl]-1H-indazole-3-carboxylate;dihydrochloride
PubChem CID23134641
Molecular FormulaC18H21Cl2N3O2
Molecular Weight382.29 g/mol
Exact Mass381.10
IUPAC Namemethyl 5-[4-(2-aminopropan-2-yl)phenyl]-1H-indazole-3-carboxylate;dihydrochloride
SMILESCOC(=O)c1n[nH]c2ccc(-c3ccc(C(C)(C)N)cc3)cc12.Cl.Cl
InChIInChI=1S/C18H19N3O2.2ClH/c1-18(2,19)13-7-4-11(5-8-13)12-6-9-15-14(10-12)16(21-20-15)17(22)23-3;;/h4-10H,19H2,1-3H3,(H,20,21);2*1H
InChIKeyNGGJDAPCQIBIIF-UHFFFAOYSA-N
XLogP4.05
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 174492939
5-[4-(2-aminopropan-2-yl)phenyl]-1H-indazole-3-carbonitrile
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5-(4-tert-butylphenyl)-1H-indazol-3-amine
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N-[5-[4-(2-aminopropan-2-yl)phenyl]-1H-indazol-4-yl]acetamide
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methyl 5-(3,4-dihydronaphthalen-2-ylsulfonylamino)-1H-indazole-3-carboxylate
CID 46594227
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N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-[4-(trifluoromethyl)phenyl]-1H-indazole-3-carboxamide
CID 67273538
1-[4-(3-amino-1H-indazol-5-yl)phenoxy]-4,4-dimethylpentan-2-one
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methyl 6-(dimethylamino)-1H-indazole-3-carboxylate
CID 174716841

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(2-aminopropan-2-yl)phenyl]-1H-indazole-3-carboxylate;dihydrochloride?
The IUPAC name of methyl 5-[4-(2-aminopropan-2-yl)phenyl]-1H-indazole-3-carboxylate;dihydrochloride (CID 23134641) is methyl 5-[4-(2-aminopropan-2-yl)phenyl]-1H-indazole-3-carboxylate;dihydrochloride.
What is the SMILES notation for methyl 5-[4-(2-aminopropan-2-yl)phenyl]-1H-indazole-3-carboxylate;dihydrochloride?
The canonical SMILES for methyl 5-[4-(2-aminopropan-2-yl)phenyl]-1H-indazole-3-carboxylate;dihydrochloride is COC(=O)c1n[nH]c2ccc(-c3ccc(C(C)(C)N)cc3)cc12.Cl.Cl.
What is the InChIKey of methyl 5-[4-(2-aminopropan-2-yl)phenyl]-1H-indazole-3-carboxylate;dihydrochloride?
The InChIKey is NGGJDAPCQIBIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2.2ClH/c1-18(2,19)13-7-4-11(5-8-13)12-6-9-15-14(10-12)16(21-20-15)17(22)23-3;;/h4-10H,19H2,1-3H3,(H,20,21);2*1H.
What are the key properties of methyl 5-[4-(2-aminopropan-2-yl)phenyl]-1H-indazole-3-carboxylate;dihydrochloride?
methyl 5-[4-(2-aminopropan-2-yl)phenyl]-1H-indazole-3-carboxylate;dihydrochloride has a molecular weight of 382.29 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(2-aminopropan-2-yl)phenyl]-1H-indazole-3-carboxylate;dihydrochloride is sourced from PubChem (CID 23134641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).