(2S)-1-(1H-indol-3-yl)-3-[[6-(2-methylfuran-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine

C29H27N5O2 — CID 46190874

IUPAC(2S)-1-(1H-indol-3-yl)-3-[[6-(2-methylfuran-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
SMILESCc1occc1-c1ncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1ccc2n[nH]c(C)c2c1
InChIInChI=1S/C29H27N5O2/c1-17-25-12-19(7-8-28(25)34-33-17)26-13-22(15-32-29(26)23-9-10-35-18(23)2)36-16-21(30)11-20-14-31-27-6-4-3-5-24(20)27/h3-10,12-15,21,31H,11,16,30H2,1-2H3,(H,33,34)/t21-/m0/s1
InChIKeyHBTLOTJSWHAONE-NRFANRHFSA-N
MW477.57 g/mol
LogP5.93
Rot. Bonds7

About (2S)-1-(1H-indol-3-yl)-3-[[6-(2-methylfuran-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine

(2S)-1-(1H-indol-3-yl)-3-[[6-(2-methylfuran-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine (PubChem CID 46190874) has the molecular formula C29H27N5O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is (2S)-1-(1H-indol-3-yl)-3-[[6-(2-methylfuran-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(1H-indol-3-yl)-3-[[6-(2-methylfuran-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
PubChem CID46190874
Molecular FormulaC29H27N5O2
Molecular Weight477.57 g/mol
Exact Mass477.22
IUPAC Name(2S)-1-(1H-indol-3-yl)-3-[[6-(2-methylfuran-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
SMILESCc1occc1-c1ncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1ccc2n[nH]c(C)c2c1
InChIInChI=1S/C29H27N5O2/c1-17-25-12-19(7-8-28(25)34-33-17)26-13-22(15-32-29(26)23-9-10-35-18(23)2)36-16-21(30)11-20-14-31-27-6-4-3-5-24(20)27/h3-10,12-15,21,31H,11,16,30H2,1-2H3,(H,33,34)/t21-/m0/s1
InChIKeyHBTLOTJSWHAONE-NRFANRHFSA-N
XLogP5.93
TPSA105.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 55.93
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-[[6-(2-methylfuran-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The IUPAC name of (2S)-1-(1H-indol-3-yl)-3-[[6-(2-methylfuran-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine (CID 46190874) is (2S)-1-(1H-indol-3-yl)-3-[[6-(2-methylfuran-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine.
What is the SMILES notation for (2S)-1-(1H-indol-3-yl)-3-[[6-(2-methylfuran-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The canonical SMILES for (2S)-1-(1H-indol-3-yl)-3-[[6-(2-methylfuran-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine is Cc1occc1-c1ncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1ccc2n[nH]c(C)c2c1.
What is the InChIKey of (2S)-1-(1H-indol-3-yl)-3-[[6-(2-methylfuran-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The InChIKey is HBTLOTJSWHAONE-NRFANRHFSA-N. The full InChI is InChI=1S/C29H27N5O2/c1-17-25-12-19(7-8-28(25)34-33-17)26-13-22(15-32-29(26)23-9-10-35-18(23)2)36-16-21(30)11-20-14-31-27-6-4-3-5-24(20)27/h3-10,12-15,21,31H,11,16,30H2,1-2H3,(H,33,34)/t21-/m0/s1.
What are the key properties of (2S)-1-(1H-indol-3-yl)-3-[[6-(2-methylfuran-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
(2S)-1-(1H-indol-3-yl)-3-[[6-(2-methylfuran-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine has a molecular weight of 477.57 g/mol, XLogP of 5.93, 7 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-[[6-(2-methylfuran-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine is sourced from PubChem (CID 46190874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).