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

C24H23N5S — CID 23647014

IUPAC(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]sulfanyl]propan-2-amine
SMILESCc1[nH]nc2ccc(-c3cncc(SC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12
InChIInChI=1S/C24H23N5S/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/t19-/m0/s1
InChIKeyVTKDDGLPRHAYLO-IBGZPJMESA-N
MW413.55 g/mol
LogP5.08
Rot. Bonds6

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

(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]sulfanyl]propan-2-amine (PubChem CID 23647014) has the molecular formula C24H23N5S and a molecular weight of 413.55 g/mol. Its IUPAC name is (2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]sulfanyl]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]sulfanyl]propan-2-amine
PubChem CID23647014
Molecular FormulaC24H23N5S
Molecular Weight413.55 g/mol
Exact Mass413.17
IUPAC Name(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]sulfanyl]propan-2-amine
SMILESCc1[nH]nc2ccc(-c3cncc(SC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12
InChIInChI=1S/C24H23N5S/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/t19-/m0/s1
InChIKeyVTKDDGLPRHAYLO-IBGZPJMESA-N
XLogP5.08
TPSA83.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.55
LogP ≤ 55.08
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-2H-indazol-5-yl)-3-pyridinyl]sulfanyl]propan-2-amine?
The IUPAC name of (2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]sulfanyl]propan-2-amine (CID 23647014) is (2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]sulfanyl]propan-2-amine.
What is the SMILES notation for (2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]sulfanyl]propan-2-amine?
The canonical SMILES for (2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]sulfanyl]propan-2-amine is Cc1[nH]nc2ccc(-c3cncc(SC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12.
What is the InChIKey of (2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]sulfanyl]propan-2-amine?
The InChIKey is VTKDDGLPRHAYLO-IBGZPJMESA-N. The full InChI is InChI=1S/C24H23N5S/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/t19-/m0/s1.
What are the key properties of (2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]sulfanyl]propan-2-amine?
(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]sulfanyl]propan-2-amine has a molecular weight of 413.55 g/mol, XLogP of 5.08, 6 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-2H-indazol-5-yl)-3-pyridinyl]sulfanyl]propan-2-amine is sourced from PubChem (CID 23647014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).