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

C27H24N6O — CID 135443345

IUPAC(2S)-1-(1H-indol-3-yl)-3-[[5-[3-(1H-pyrrol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine
SMILESN[C@H](COc1cncc(-c2ccc3[nH]nc(-c4ccc[nH]4)c3c2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C27H24N6O/c28-20(10-19-14-31-24-5-2-1-4-22(19)24)16-34-21-11-18(13-29-15-21)17-7-8-25-23(12-17)27(33-32-25)26-6-3-9-30-26/h1-9,11-15,20,30-31H,10,16,28H2,(H,32,33)/t20-/m0/s1
InChIKeyYIQMXPTWYACPKW-FQEVSTJZSA-N
MW448.53 g/mol
LogP5.05
Rot. Bonds7

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

(2S)-1-(1H-indol-3-yl)-3-[[5-[3-(1H-pyrrol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine (PubChem CID 135443345) has the molecular formula C27H24N6O and a molecular weight of 448.53 g/mol. Its IUPAC name is (2S)-1-(1H-indol-3-yl)-3-[[5-[3-(1H-pyrrol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(1H-indol-3-yl)-3-[[5-[3-(1H-pyrrol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine
PubChem CID135443345
Molecular FormulaC27H24N6O
Molecular Weight448.53 g/mol
Exact Mass448.20
IUPAC Name(2S)-1-(1H-indol-3-yl)-3-[[5-[3-(1H-pyrrol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine
SMILESN[C@H](COc1cncc(-c2ccc3[nH]nc(-c4ccc[nH]4)c3c2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C27H24N6O/c28-20(10-19-14-31-24-5-2-1-4-22(19)24)16-34-21-11-18(13-29-15-21)17-7-8-25-23(12-17)27(33-32-25)26-6-3-9-30-26/h1-9,11-15,20,30-31H,10,16,28H2,(H,32,33)/t20-/m0/s1
InChIKeyYIQMXPTWYACPKW-FQEVSTJZSA-N
XLogP5.05
TPSA108.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 55.05
H-Bond Donors ≤ 54
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-(1H-pyrrol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine?
The IUPAC name of (2S)-1-(1H-indol-3-yl)-3-[[5-[3-(1H-pyrrol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine (CID 135443345) is (2S)-1-(1H-indol-3-yl)-3-[[5-[3-(1H-pyrrol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine.
What is the SMILES notation for (2S)-1-(1H-indol-3-yl)-3-[[5-[3-(1H-pyrrol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine?
The canonical SMILES for (2S)-1-(1H-indol-3-yl)-3-[[5-[3-(1H-pyrrol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine is N[C@H](COc1cncc(-c2ccc3[nH]nc(-c4ccc[nH]4)c3c2)c1)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-1-(1H-indol-3-yl)-3-[[5-[3-(1H-pyrrol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine?
The InChIKey is YIQMXPTWYACPKW-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H24N6O/c28-20(10-19-14-31-24-5-2-1-4-22(19)24)16-34-21-11-18(13-29-15-21)17-7-8-25-23(12-17)27(33-32-25)26-6-3-9-30-26/h1-9,11-15,20,30-31H,10,16,28H2,(H,32,33)/t20-/m0/s1.
What are the key properties of (2S)-1-(1H-indol-3-yl)-3-[[5-[3-(1H-pyrrol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine?
(2S)-1-(1H-indol-3-yl)-3-[[5-[3-(1H-pyrrol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine has a molecular weight of 448.53 g/mol, XLogP of 5.05, 7 rotatable bonds, 4 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-(1H-pyrrol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine is sourced from PubChem (CID 135443345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).