N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine

C27H22FN5S — CID 137115480

IUPACN-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine
SMILESCCNCc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccc(F)s6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C27H22FN5S/c1-2-29-13-16-10-18(15-30-14-16)17-6-7-23-21(11-17)27(33-32-23)24-12-20-19(4-3-5-22(20)31-24)25-8-9-26(28)34-25/h3-12,14-15,29,31H,2,13H2,1H3,(H,32,33)
InChIKeyXSOCGBRAXIOAGD-UHFFFAOYSA-N
MW467.57 g/mol
LogP6.75
Rot. Bonds6

About N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine

N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine (PubChem CID 137115480) has the molecular formula C27H22FN5S and a molecular weight of 467.57 g/mol. Its IUPAC name is N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine
PubChem CID137115480
Molecular FormulaC27H22FN5S
Molecular Weight467.57 g/mol
Exact Mass467.16
IUPAC NameN-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine
SMILESCCNCc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccc(F)s6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C27H22FN5S/c1-2-29-13-16-10-18(15-30-14-16)17-6-7-23-21(11-17)27(33-32-23)24-12-20-19(4-3-5-22(20)31-24)25-8-9-26(28)34-25/h3-12,14-15,29,31H,2,13H2,1H3,(H,32,33)
InChIKeyXSOCGBRAXIOAGD-UHFFFAOYSA-N
XLogP6.75
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine?
The IUPAC name of N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine (CID 137115480) is N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine?
The canonical SMILES for N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine is CCNCc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccc(F)s6)cccc5[nH]4)c3c2)c1.
What is the InChIKey of N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine?
The InChIKey is XSOCGBRAXIOAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5S/c1-2-29-13-16-10-18(15-30-14-16)17-6-7-23-21(11-17)27(33-32-23)24-12-20-19(4-3-5-22(20)31-24)25-8-9-26(28)34-25/h3-12,14-15,29,31H,2,13H2,1H3,(H,32,33).
What are the key properties of N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine?
N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine has a molecular weight of 467.57 g/mol, XLogP of 6.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 137115480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).