benzenethiol;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)-N,N-dimethylpropan-2-amine

C36H35N5O2S — CID 91439970

About benzenethiol;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)-N,N-dimethylpropan-2-amine

benzenethiol;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)-N,N-dimethylpropan-2-amine (PubChem CID 91439970) has the molecular formula C36H35N5O2S and a molecular weight of 601.78 g/mol. Its IUPAC name is benzenethiol;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)-N,N-dimethylpropan-2-amine.

Molecular Properties

• Compound Name: benzenethiol;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)-N,N-dimethylpropan-2-amine
• PubChem CID: 91439970
• Molecular Formula: C36H35N5O2S
• Molecular Weight: 601.78 g/mol
• Exact Mass: 601.25
• IUPAC Name: benzenethiol;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)-N,N-dimethylpropan-2-amine
• SMILES: Cc1[nH]nc2ccc(-c3cc(OC[C@H](Cc4c[nH]c5ccccc45)N(C)C)cnc3-c3ccoc3)cc12.Sc1ccccc1
• InChI: InChI=1S/C30H29N5O2.C6H6S/c1-19-26-13-20(8-9-29(26)34-33-19)27-14-24(16-32-30(27)21-10-11-36-17-21)37-18-23(35(2)3)12-22-15-31-28-7-5-4-6-25(22)28;7-6-4-2-1-3-5-6/h4-11,13-17,23,31H,12,18H2,1-3H3,(H,33,34);1-5,7H/t23-;/m0./s1
• InChIKey: BZSBNYZMGXBQDD-BQAIUKQQSA-N
• XLogP: 8.20
• TPSA: 82.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.78
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzenethiol;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)-N,N-dimethylpropan-2-amine?

The IUPAC name of benzenethiol;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)-N,N-dimethylpropan-2-amine (CID 91439970) is benzenethiol;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)-N,N-dimethylpropan-2-amine.

What is the SMILES notation for benzenethiol;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)-N,N-dimethylpropan-2-amine?

The canonical SMILES for benzenethiol;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)-N,N-dimethylpropan-2-amine is Cc1[nH]nc2ccc(-c3cc(OC[C@H](Cc4c[nH]c5ccccc45)N(C)C)cnc3-c3ccoc3)cc12.Sc1ccccc1.

What is the InChIKey of benzenethiol;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)-N,N-dimethylpropan-2-amine?

The InChIKey is BZSBNYZMGXBQDD-BQAIUKQQSA-N. The full InChI is InChI=1S/C30H29N5O2.C6H6S/c1-19-26-13-20(8-9-29(26)34-33-19)27-14-24(16-32-30(27)21-10-11-36-17-21)37-18-23(35(2)3)12-22-15-31-28-7-5-4-6-25(22)28;7-6-4-2-1-3-5-6/h4-11,13-17,23,31H,12,18H2,1-3H3,(H,33,34);1-5,7H/t23-;/m0./s1.

What are the key properties of benzenethiol;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)-N,N-dimethylpropan-2-amine?

benzenethiol;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)-N,N-dimethylpropan-2-amine has a molecular weight of 601.78 g/mol, XLogP of 8.20, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzenethiol;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)-N,N-dimethylpropan-2-amine is sourced from PubChem (CID 91439970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).