(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-7-propyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine

C27H29N5O — CID 25243799

IUPAC(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-7-propyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
SMILESCCCc1cc(-c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)cc2c(C)[nH]nc12
InChIInChI=1S/C27H29N5O/c1-3-6-18-9-19(12-25-17(2)31-32-27(18)25)20-11-23(15-29-13-20)33-16-22(28)10-21-14-30-26-8-5-4-7-24(21)26/h4-5,7-9,11-15,22,30H,3,6,10,16,28H2,1-2H3,(H,31,32)/t22-/m0/s1
InChIKeyFYXLHXKTNFICLL-QFIPXVFZSA-N
MW439.56 g/mol
LogP5.32
Rot. Bonds8

About (2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-7-propyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine

(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-7-propyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine (PubChem CID 25243799) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is (2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-7-propyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-7-propyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
PubChem CID25243799
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-7-propyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
SMILESCCCc1cc(-c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)cc2c(C)[nH]nc12
InChIInChI=1S/C27H29N5O/c1-3-6-18-9-19(12-25-17(2)31-32-27(18)25)20-11-23(15-29-13-20)33-16-22(28)10-21-14-30-26-8-5-4-7-24(21)26/h4-5,7-9,11-15,22,30H,3,6,10,16,28H2,1-2H3,(H,31,32)/t22-/m0/s1
InChIKeyFYXLHXKTNFICLL-QFIPXVFZSA-N
XLogP5.32
TPSA92.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-7-propyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The IUPAC name of (2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-7-propyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine (CID 25243799) is (2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-7-propyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine.
What is the SMILES notation for (2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-7-propyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The canonical SMILES for (2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-7-propyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine is CCCc1cc(-c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)cc2c(C)[nH]nc12.
What is the InChIKey of (2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-7-propyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The InChIKey is FYXLHXKTNFICLL-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H29N5O/c1-3-6-18-9-19(12-25-17(2)31-32-27(18)25)20-11-23(15-29-13-20)33-16-22(28)10-21-14-30-26-8-5-4-7-24(21)26/h4-5,7-9,11-15,22,30H,3,6,10,16,28H2,1-2H3,(H,31,32)/t22-/m0/s1.
What are the key properties of (2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-7-propyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-7-propyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine has a molecular weight of 439.56 g/mol, XLogP of 5.32, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-7-propyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine is sourced from PubChem (CID 25243799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).