(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine

C23H22N6O — CID 23647380

IUPAC(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine
SMILESCc1[nH]nc2cnc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12
InChIInChI=1S/C23H22N6O/c1-14-20-8-22(27-12-23(20)29-28-14)16-7-18(11-25-9-16)30-13-17(24)6-15-10-26-21-5-3-2-4-19(15)21/h2-5,7-12,17,26H,6,13,24H2,1H3,(H,28,29)/t17-/m0/s1
InChIKeyBNFMNOMUDQORMA-KRWDZBQOSA-N
MW398.47 g/mol
LogP3.76
Rot. Bonds6

About (2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine

(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine (PubChem CID 23647380) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is (2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine
PubChem CID23647380
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine
SMILESCc1[nH]nc2cnc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12
InChIInChI=1S/C23H22N6O/c1-14-20-8-22(27-12-23(20)29-28-14)16-7-18(11-25-9-16)30-13-17(24)6-15-10-26-21-5-3-2-4-19(15)21/h2-5,7-12,17,26H,6,13,24H2,1H3,(H,28,29)/t17-/m0/s1
InChIKeyBNFMNOMUDQORMA-KRWDZBQOSA-N
XLogP3.76
TPSA105.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The IUPAC name of (2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine (CID 23647380) is (2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine.
What is the SMILES notation for (2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The canonical SMILES for (2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine is Cc1[nH]nc2cnc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12.
What is the InChIKey of (2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The InChIKey is BNFMNOMUDQORMA-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H22N6O/c1-14-20-8-22(27-12-23(20)29-28-14)16-7-18(11-25-9-16)30-13-17(24)6-15-10-26-21-5-3-2-4-19(15)21/h2-5,7-12,17,26H,6,13,24H2,1H3,(H,28,29)/t17-/m0/s1.
What are the key properties of (2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine?
(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine has a molecular weight of 398.47 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine is sourced from PubChem (CID 23647380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).