tert-butyl-[(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-pyrazolo[4,3-b]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-yl]carbamic acid

C28H30N6O3 — CID 69453209

IUPACtert-butyl-[(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-pyrazolo[4,3-b]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-yl]carbamic acid
SMILESCc1[nH]nc2ccc(-c3cncc(OC[C@H](Cc4c[nH]c5ccccc45)N(C(=O)O)C(C)(C)C)c3)nc12
InChIInChI=1S/C28H30N6O3/c1-17-26-25(33-32-17)10-9-23(31-26)19-12-21(15-29-13-19)37-16-20(34(27(35)36)28(2,3)4)11-18-14-30-24-8-6-5-7-22(18)24/h5-10,12-15,20,30H,11,16H2,1-4H3,(H,32,33)(H,35,36)/t20-/m0/s1
InChIKeyKXKAOLUITZNGSJ-FQEVSTJZSA-N
MW498.59 g/mol
LogP5.58
Rot. Bonds7

About tert-butyl-[(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-pyrazolo[4,3-b]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-yl]carbamic acid

tert-butyl-[(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-pyrazolo[4,3-b]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-yl]carbamic acid (PubChem CID 69453209) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is tert-butyl-[(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-pyrazolo[4,3-b]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-pyrazolo[4,3-b]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-yl]carbamic acid
PubChem CID69453209
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC Nametert-butyl-[(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-pyrazolo[4,3-b]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-yl]carbamic acid
SMILESCc1[nH]nc2ccc(-c3cncc(OC[C@H](Cc4c[nH]c5ccccc45)N(C(=O)O)C(C)(C)C)c3)nc12
InChIInChI=1S/C28H30N6O3/c1-17-26-25(33-32-17)10-9-23(31-26)19-12-21(15-29-13-19)37-16-20(34(27(35)36)28(2,3)4)11-18-14-30-24-8-6-5-7-22(18)24/h5-10,12-15,20,30H,11,16H2,1-4H3,(H,32,33)(H,35,36)/t20-/m0/s1
InChIKeyKXKAOLUITZNGSJ-FQEVSTJZSA-N
XLogP5.58
TPSA120.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.59
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl-[(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-pyrazolo[4,3-b]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-yl]carbamic acid with MolForge

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Related Compounds

(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
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4-[5-[2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]benzoic acid
CID 22607536
(2S)-1-[[5-(2H-benzotriazol-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine
CID 20744785
[1-[[5-[4-(anilinomethyl)phenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-yl]carbamic acid
CID 22607510
tert-butyl-[(1S)-2-(1H-indol-3-yl)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]carbamic acid
CID 68786976
(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-1H-isoindol-5-yl)-3-pyridinyl]oxy]propan-2-amine
CID 153027718
2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
CID 46193129
benzenethiol;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)-N,N-dimethylpropan-2-amine
CID 91439970
(2R)-1-(1H-indol-3-yl)-3-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]propan-2-amine
CID 10194205
[[amino-[4-[5-[(2R)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]methylidene]amino] 2,2,2-trifluoroacetate
CID 173227110
5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-1H-indole-2,3-dione
CID 23647542
5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one
CID 23647541

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-pyrazolo[4,3-b]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-pyrazolo[4,3-b]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-yl]carbamic acid (CID 69453209) is tert-butyl-[(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-pyrazolo[4,3-b]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-pyrazolo[4,3-b]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-pyrazolo[4,3-b]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-yl]carbamic acid is Cc1[nH]nc2ccc(-c3cncc(OC[C@H](Cc4c[nH]c5ccccc45)N(C(=O)O)C(C)(C)C)c3)nc12.
What is the InChIKey of tert-butyl-[(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-pyrazolo[4,3-b]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-yl]carbamic acid?
The InChIKey is KXKAOLUITZNGSJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-17-26-25(33-32-17)10-9-23(31-26)19-12-21(15-29-13-19)37-16-20(34(27(35)36)28(2,3)4)11-18-14-30-24-8-6-5-7-22(18)24/h5-10,12-15,20,30H,11,16H2,1-4H3,(H,32,33)(H,35,36)/t20-/m0/s1.
What are the key properties of tert-butyl-[(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-pyrazolo[4,3-b]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-yl]carbamic acid?
tert-butyl-[(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-pyrazolo[4,3-b]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-yl]carbamic acid has a molecular weight of 498.59 g/mol, XLogP of 5.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-pyrazolo[4,3-b]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-yl]carbamic acid is sourced from PubChem (CID 69453209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).