1-phenyl-N-[[5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine

C32H25N5S — CID 137115487

IUPAC1-phenyl-N-[[5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine
SMILESc1ccc(CNCc2cncc(-c3ccc4[nH]nc(-c5cc6c(-c7ccsc7)cccc6[nH]5)c4c3)c2)cc1
InChIInChI=1S/C32H25N5S/c1-2-5-21(6-3-1)16-33-17-22-13-25(19-34-18-22)23-9-10-30-28(14-23)32(37-36-30)31-15-27-26(24-11-12-38-20-24)7-4-8-29(27)35-31/h1-15,18-20,33,35H,16-17H2,(H,36,37)
InChIKeyWCKGOQGOLYDDID-UHFFFAOYSA-N
MW511.65 g/mol
LogP7.79
Rot. Bonds7

About 1-phenyl-N-[[5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine

1-phenyl-N-[[5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine (PubChem CID 137115487) has the molecular formula C32H25N5S and a molecular weight of 511.65 g/mol. Its IUPAC name is 1-phenyl-N-[[5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine.

Molecular Properties

Compound Name1-phenyl-N-[[5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine
PubChem CID137115487
Molecular FormulaC32H25N5S
Molecular Weight511.65 g/mol
Exact Mass511.18
IUPAC Name1-phenyl-N-[[5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine
SMILESc1ccc(CNCc2cncc(-c3ccc4[nH]nc(-c5cc6c(-c7ccsc7)cccc6[nH]5)c4c3)c2)cc1
InChIInChI=1S/C32H25N5S/c1-2-5-21(6-3-1)16-33-17-22-13-25(19-34-18-22)23-9-10-30-28(14-23)32(37-36-30)31-15-27-26(24-11-12-38-20-24)7-4-8-29(27)35-31/h1-15,18-20,33,35H,16-17H2,(H,36,37)
InChIKeyWCKGOQGOLYDDID-UHFFFAOYSA-N
XLogP7.79
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 57.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-[[5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine?
The IUPAC name of 1-phenyl-N-[[5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine (CID 137115487) is 1-phenyl-N-[[5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine.
What is the SMILES notation for 1-phenyl-N-[[5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine?
The canonical SMILES for 1-phenyl-N-[[5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine is c1ccc(CNCc2cncc(-c3ccc4[nH]nc(-c5cc6c(-c7ccsc7)cccc6[nH]5)c4c3)c2)cc1.
What is the InChIKey of 1-phenyl-N-[[5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine?
The InChIKey is WCKGOQGOLYDDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N5S/c1-2-5-21(6-3-1)16-33-17-22-13-25(19-34-18-22)23-9-10-30-28(14-23)32(37-36-30)31-15-27-26(24-11-12-38-20-24)7-4-8-29(27)35-31/h1-15,18-20,33,35H,16-17H2,(H,36,37).
What are the key properties of 1-phenyl-N-[[5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine?
1-phenyl-N-[[5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine has a molecular weight of 511.65 g/mol, XLogP of 7.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-[[5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine is sourced from PubChem (CID 137115487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).